CCD測定ソフトウェアCrystalClear Ver. 1.3.6のマニュアル
Contents
1. pd Predict Spots 12. Qi Nile lb Open Reflection List Fo Sample Display Options Color Options Select Reflections 6 3 5 Measure Refletio
3. CrystalClear 1 Administrator Instrument Administrator Utilities 2 Administrator Utilities Image collection device type Y im Administrator Utilities E E Bl x Image collection device type AFCO SATURN 70 Direct beam shots Continnous IP read Humber af cycles f P hitialize R ARIS Write images to same file I Open x ray shutter during read Take Light leak check Number of shots Exposure time sec Initialize before Iv direct beam shnts Attenuator factor Humber of shots FMT check Initialize RARI Exposure time sec Initialize before iv atten factor shota Take Take 3
4. OK Enter Alt F1 Alt 1 Alt F1 Alt W S Alt W S Alt W S Rigaku 2 MJ13292B 2 CCD 2 1 CCD 2 A Mercury CCD Control RS232C D Control PC Ether Net Trigger Control CCD Power supply CCD Mercury 2 Frame Grabber PC B Saturn CCD
5. Assign Unit Cell Integrate Reflections 360 181 O Sample Project 5 1 Hr Project Sample Task Process D 1 180 Find Spots To Use 1 180 Find Spots id TREK S x Main Advanced Right click on table for further options Template avail Tn Use cwtidine standard1 gCreen 7 img 360 bd Sigma Select Screen Glear All 5 00 cwtidine standardl zcreen 7 7 mg 3 4 cytidine standardl zcreen 7 7 imag 5 evtidine_ standardl _ creen t img B5 1 cytidine standard1 77 ima Gloze Dave Ligfauls LFind Spots
6. Index Spots Z Refine Primitive Cell Reduce Gell Refine Standard Cell Z7 Q Laue Check y Num Abs Cor Scale and Absorption y Final Refine Cell U y 9 Image name H n o e Image number Reflection list Start angle e eo Image width Exposure time min Grys to det dist mm Detector 28 Pixel position Pixel value Peak intensity Resolution A Intensity Sigma HKL Spot distance y Messages ReduceCell succeeded 03 11 05 This dialog has been modified Do you u wish to save Response Yes 03 11 05 11 11 10 Would you like to use this mask file for all scans Response Yes 03 11 05 11 11 52 zl D EN Y Jvp23 0 Drs y SU La Collect Images oBi NN
7. 90 0 2180 90 270 360 CETTE E 1 alcix FilatE EdiD Vew Video Coke D Cross talc T LRaxvideo View Ruler
8. _ TEE ENS ax Project Project Name e Mew project ly Mew sample Screen Collect and Process Image directory Dx manualPrajekt Namessample aImages Browse Praceszing suite d TRE E Cancel Browse Import 16 MJ13292B 1 Project Projet Project New Project New Samplel Project Sample Project Sample New Sample Project 2 Sample Sample Project Sample
9. 4 5 6 7 8 9 o A MJ13292B Detector XShift YShift 427 Distance RotAboutBeam RotY 20 2Theta Source X Wavelength Rotl Rot2 Rot1 Rot2 Resolution Resolution Min Max deg 29 T A Find Spots 0
10. MJ13292B 63 3 Find Spots Find Spots 1 Find Spots 2 1 Find Spots Find Spots H TREK E lx Main Advanced Hight click on table for further options Template 1 360 2917 testl img 361 720 elect Screen Glear amp ll Close Save D efaults 6 3 4 D E
11. 3D P C O phi chi fili omega L Raxvideo File Exit Raxvideo MJ13292B Mount your crystal and then click OK Please secure or lock the sample rotation axis then click OK o OK 5 4 3 Initial Images 20 5 4 3 1 Mount crystal Collect Initial Images
12. RFE Run Predict Spots 1 2 3 4 Predict spots id TREK 3 E x Main Right click on table for further options Template sample screen 77 imag 11 sample screen 777 imd 12 ar TET DECEM ecu a f IT sample 77 ima a001 3180 i Apply mask Clear All Grystal mosalcIty fo Rotation Resolution ideg Begini End hinimum Maximum Bm Bm 6 00 55 00 Set Gloze Dave Dietau ltz Template Avail To Use Predict Spots Resolution Resolution Minimum Maximum deg 20 AZ T A 0 48 MJ13292B Run
13. MJ13292B AVIDEO FilF Edit E Vae View Coll Grori 0 344 mm CrystalSize OK Crystal 5ize Size x mm Y imm Z imm 0 20 10 20 10 20 Please secure or lock the sample rotation axis enter the crvzal size from RA Shape and then click OK X Raxvide View Circle 3 0 3 mm 0 5 mm 0 8 mm X VariMax m RATE Fil EditiE Wot VWideoty Coke Crossi Circle LETS MJ13292B 5 4 2
14. Task Screen Collect and Process y D c 50 e Ba Ep xx v4 c E Om 9 CB ais 5 ale vo STOP Sample Sample Sample qd TREK 7zzSope 7S_PAOCZSS Ej T lu E E MS
15. Administrator X X X Mo 26 kV 10 mA Cu 20 kV 10 mA 40 000 60 000 2 0 1 mm Cu
16. LAdvanced 2D 3D C BD Sigma Sigma Intensity Sigma 3 40 MJ13292B Advanced 1 2 3 4 5 6 7 8 9 nl P Minimum pixel value 50 Peak filter Template 6 9 4 Minimum pixel height above background 0 2D 3D 2D 3D Padding 2 3 Box Width Height 0 Find beam center
17. Down Up LAI Pro ipag Initial Images Sample screen img 2272 Scan Template Rigaku 2 3 4 5 Num Images Start Num ExpTime s mage Sequences Collected Scheduled Scheduled Start MJ13292B Det Dist Setup mm 20 Setup TAJ LEIHO 20 Setup T per scan AJL ET x q o Start Angle
18. Component 2 Use known unit cell PIAA YCL T Run Index Spots 222zfT Tv Index Results TwinSolve Conventional cells in order of highest symmetry Yes Unit cell of highest symmetry based on the maximum allowed deviations Component 1 Index Results tTwinsolvej gt E xl Conventional cells in order of highest symmetry Buerger Type Trans Type Brawais Lattice a h C o D y 1 Il 44 Il Triclinic P 4S5en 13 8120 14 7040 59979 90 857 91 525 2 31 Triclinic P 460601 13 8120 14 7040 59 979 93 143 Unit cell of highest symmetry based on the maximum allowed deviations Bravais Mv alumeae Triclinic F 4 001 13 8120 14 7040 59 979 90 857 91 325 990 73 Accept and re Index orientation reflections MJ13292B
19. k Cancel Best Plane Selection Set A Rigaku MJ13292B Detine Gell Fanes Best View Selection Select Plane Interactively 6 t v Mer Select Reflections in a Plane est Views jew pet oet B JE sett 1 Best Plane Selection Over ride second Plane pe Plane 1 Second IN second H Second C Gompanent E Set B Set O Glear Selection i La Delete ell Planes d Gell Reduction Ir Current Gell Gell dad Planes D 510350 Alpha Rot F Ur m Be Eo me E Residual po e ms Gamma Por R OK Gancel Best Plane Selection Best Plane Selection Set B 2 Best View Selection
20. rc q A 8 MJ13292B
21. Script Tools Script m 9 MJ13292B HO Ue UJ RI MJ13292B 34 CrystalClear Administrator
22. Ice Ring Ice Resolution Min Max D Ice A Bos Cw UO DITS LEY 2 Resolution Ice Ring Min Max 6 7 8 9 MJ13292B ce Ring EE xl Enter resolutions or click on image Min Max 13822 BE4940 Cancel OK lee Ice 2
23. FU 4 Error model Auto 5 Reject before scaling BatchID DD ID Batch 1 10010 10015 2 10010 10025 10030 3 10010 10015 10025 10030 Systematic absence 6 Reject after scaling Fraction of reflections based on worst Chi 2 per reflection 70 0075 Reject batches with Batch a Fraction of rejected reflections gt Rigaku MJ13292B b Rmerge gt Rmerge
24. Task TW NIC 4 Image Directory Browse Sample IImages Task Process Image Directory Browse 1 5 Processing suite 38 3 2 17 MJ13292B OK Process
25. Avg Overlaps mage boundary Batch Batch Batch Bookends Batch Batch Batch 2 Scaling constraints Fixbatch Batch Batch Batch View Scale Average plots CrystalClear Rigal Ls 9 e MJ13292B 3 Restrain batches Rmerge 5 11 2
26. Setup 5 3 1 MJ13292B Main Tab Main 1 2 3 4 5 6 Main Crystal Grystal Detector ATRay Source Hotes Project Project Mame sample sa mple Crystal ID Temperature C User defined IO string E HH Crystal to detector distance mm Detector 28 1 45 00 20 00 Close Dave Defaults Project Project Sample Sample Crystal ID Crystal ID Crystal ID Crystal to detector distance mm MDDR CCD Per Scan 5 7_ Collect Images Temperature C Detector20 C 20 CC
27. Wait limit 13 MJ13292B 10 Minimum valid pixel value 11 Display images reflection lists Integrate Reflections 12 Generate ellipsoid info iml vasco SAUL MJ13292B 59 Laue Check Laue Check Laue Check
28. manual isaniameter AF C127 Capture omega 0 000 2 T Take photo h kappa lt z 0 000 2 Photo num zi Cancel 2 MOT YIKAMA o Al EE o Takephoto LRaxvideo 1 4 10 MJ13292B File amp F Edit E Videotv Color C Cross S
29. Morphology Mosaicity Mosaicity Molecular type Small MJ13292B 5 3 3 Crystal2 Tab Crystal2 Main Crystal Crystal Detector A HRav Source Mates Space group te Unknown C Possible C Known avete Triclinic Laue Class 1 1 Lattice type F Gentricity centrico Orientation angles Rat 1 Rot 2 Rot 3 p 00 p 00 p 00 Molecular formula 6 H12N3Mo1 Empirical Formula MaN3COHT2Z Expected Valume 218 4400 Close Dave Defaults 1 Space group 2 3
30. CrystalClear Administrator Administrator 41 CrystalClear CrystalClear CrystalClear Windows Rigaku MSC CrystalClear CrystalClear Login Name IZ Administrator LAJ L OK el Crystalelear 3M 1 3 6 SP3 rb C RYSIAL CLEA Gopyright c 1aas 2006 Rigaliu All Rights Rad Login Name Administrator Password Cancel 12 MJ13292B 42 Tools Administrator Utilities Administration Administrati
31. Numerical Absorption Correction Raxshape 3 4 2 Numerical Absorption Corre 3 xl Farmula ca HTa N3305 Empirical formula OBN3CBHT3 value suggested 384 Uze Unit cell volume Observed fi 069 38 Expected based an ZX 947 44 Absorptior Density H 1 24 Observed g cm 3 1 51 Retlection file Grids dtprofitref E Actual ls RA Shape Glose Dave Liefauls 1 Formula ffi i TA c AO TA RN 260 UNZJ LET Num Absorption Correction 2 Unit cell volume 3 Z value Use
32. Sample 1 Project Sample 3 Task Task Screen Collect and Process Collect and Process Collect Task Process
33. c Ch 2 Ch 7 Output Uncorrected unaveraged reflections with correction factors Output filename fPplus dat Corrected unaveraged reflections Output filename f2 dat Advanced Scale and Absorption amp d TREK LI NE OYE Amare boundary a er batch ranee are mentes Exa mMpless Io restan ALL batcnes Mitin escri secan witi HS LG E ELS restan enter SMEIE Valle Sist d TEST ETT 9191013 STE baten ranees UV TETUR he E T4 O9 T2 AE estra enter DES Daten Nl Ed Datem PLI CUT HERE aor UES Daten NZ ena Datem N CI LG st JU IA A IUE CUEVA HESA baton 13 combnaton ot OT Rteger pre pe vri rear GUTSGIEAT cero padded integer Ee Uco somit ete Arestat valle Ie a positive number Ess tirar irii 1 Rebatch Standard Batch mtesrate Reflections
34. Component Component 6 4 4 _Component 6 4 3 8 Integrate Reflections Integrate Reflections CrystalClear Integrate Reflections Integrate Reflections Integrate Reflections TwinSolve Integrate Reflections tTwinsolve B 3 x Main Advanced ocan table Right click for further options cyt
35. Setup Setup 3 Setup MJ13292B 6 4 5 TwinSolve TwinSolve 7winSolve Find Spots Component Index Spots Component Refine Cell Component2 Index Spots Component2 Refine Cell Component Component2 Get Twin Relations Predict Spots Integrate Reflections 6 4 3 1 Find Spots Find Spots Find Spots TwinSolve Find Spots TwinSnlwe E E x scan table Right click for further options Template evt twin zcreen TTY imd 3 cwti twin zcreen TTY imd 4 cyti_twin_scre
36. OK Rigaku MJ13292B CrystalClear cg CT Project Sample Task 5 1 Project Sample Task Screen Collect and Process Collect and Process Screen Collect and Process Project Sample 5 1 5 2 5 3 5 4 1 zs zm uf A A m AR ni E 5 4 3 5 5 1 5 5 3 5 5 2 5 5 6 7
37. bil ssien Unit Gell Find Spots 7 2 Index Spots 7 Reduce Gell 7 gt Refine Standard Gell 7 Predict spots Iz 551 Find Spots Find Spots Find Spots Run Find Spots MJ13292B Main 1 2 3 4 Find Spots KTRER Main Advanced Right click on table for further Template test screen img test img 1 42 test ima Select Screen Clear All Close cave Defaults Template Avail To Use Find Spots Sample screen 7 img
38. Preferences Preferences 11 Run 12 Close Collect Initial Images 13 Save 14 Import SJO Sample Screen schedules x m D Import Schedule Typ Schedule Type Rigaku MJ13292B 2 Import Screen Schedule OK Import Schedule Import Schedule v Project Defaults C User Defaults C Site Defaults Default Screen Schedule Rename Delete QD O Default Screen Schedule Import Name Schedule
39. Initial Images Runl Task Collect and Process E ies MJ13292B nllect Initial Images AFCS SATURN 70 B Default Screen Schedule v OS ECHO A y ETE EGIT Script A SOEC AAT fddScan _ Delete Sean 1 18 70 00 100 50 ccd3 screen img 450 200 450 00 7000 10050 0 50 10 00 18 E EEE Jte 1 Scan table Scan Table LAI Columns propagate
40. Raxshepe shape dat Numerical absorption correction D Raxshapel Measure Manual Take Photo manual Goniometerc deg Emnter lt gt 01 Mw sl MEAT lA 0 0 6
41. OK Mame Schedule Please enter a new unique name for this schedule Nem Default Screen Schedule Cancel Import Schedule Close 9 DEPO Sample Scan State Display Scan State Display Sync with Disk Collected Scheduled Rigaku MJ13292B Add Scan Delete Scan xX Y Collect Images Screen Scheduled
42. Define Cel Planes 635 o m8 Bz 8 81 B Y oz 3 A MJ13292B Cell Operations Twin Operations 6 3 6 Viewing Transformations 90 90 90
43. Raxvideo ET TwinSolve Eo a E Online help GB mud uoc Ex
44. Run 5 7 1 Integrate Reflections Sample 222 img 227 E 3 4 3 nitial Images Collect Images AFCS SATURN 70 v Dezingered exposure Bin made Posta ETT sr ay Benerator script 1 1 Q EXE None Sante cte AG Collect schedules Default AddScan Scan _ Delete Scan Scan Scan table Right click for further options Max Resln Start End Num Start Exp Time Image pan Sched deg Ange Ange PPP nages Num s Sequences colected Scheduled End 579 1001 1360 test img 45 0 0 70 00 110 0 361 10 00 1361 1720 1361 1720 70 00 110 00 Total disk space CJ Available 1 345 MB Remaining 1 255 MB Required disk space Scan 45 MB 50 Schedule 90 MB n t Image Dir Preferences Update Run Close Save Import Time estimate Scan 1 hrs 30 min Tue Sep 12 06 57 PM Schedule 3 hrs 0 min Tue Sep 12 08 27 PM Completeness 5 7 2 Collect Images
45. I o DD Cycles VoD 7 To 5 Cycles 100 6 9 Reflections Excluded Reject Rejection limits X Y Rot 065 05 1 0 10 Rejected NO Alo 0 00 10 Reflections Accepted 1 0 10 2 0 Alo
46. MJ13292B Refine Results TwinSalve E E E xj Statistics Reflections Total 38378 e 4526 10357 Used 1138 N 2612 29021 RMS Deviations h 0 007 Position 00726 k 0 018 Rotation 01246 0 015 Indexed nat uzed 3409 Mot indexed 28831 Indexed but extinct for this Bravais lattice Goodness nf fit Maximum m 0 9935 4 459 ib length hk deviations from integers and rotation errors for 7138 indexed reflections 0 05 0 10 0 15 0 20 0 25 0 30 0 35 0 40 0 45 0 50 h T138 j j o k Bau 158 o 56936 201 1 o F 21854 2m 139A Tr 43h 191 qa E 1 n Refined parameters standard deviationst Xv ad final shifts 4 Direct cell Reciprocal cell 13 9104 14 5366 90 005 30 025 59 968 0 1965 0 0719 0 0680 89 595 89 975 90 032 0 0005 0 001 3 0 0014 0 005 0 005 0 005 0 0000 dodid 0 0000 0 005 0 005 0 005 0 0017 p 058 0 0060 0 000 0 004 0 001 0 0001 O 006060 0 000 0 004 0 0011 Omega Chi zero paint offsets deg Distance 0 150 0 079 0 003 0 005 0 007 0 001 0 019 0 001 0 1905680 0 0345029 0 03356 29 00034527 0 0391124 0 0602165 0 005 0 005 0 007 0 002 0 0012 0 01623974 0 0555310 0 0355146 o 00 0 000 0 001 4 001 0 001 Additional information Twotheta range 3 88 to 59 84 deg drange 0 211 to 10 443 angstroms Refinement flags 111111111111111
47. Face Index MJ13292B 63 SETA hA REI 6 3 1 6 3 2 10 4 A E B
48. Vest O is TT 4 5 8 2 MJ13292B Ey 4 Integrate Reflections Integrate Reflections Run Immtegrate Reflections Integrate Reflections 2
49. Direct beam shots Number of shots 5 Exposure time sec 1 Initialize before direct beam shots Take CCD Exposure time 1 4 Attenuator factor Number of shots 5 Exposure time 1 Initialize before direct beam shots Take MJ13292B CrystalClear CrystalClear Administrator Administrator CrystalClear
50. ldtintegratel ref dtprofitl refl 1 1 Macro Most Refine an Reflection list Reflection list dtpratit ref 5 13 CIF Write CIF Write CIF CIF CrystalClear cif CrystalStructure MJ13292B 6 6 1 PNE 6 1 1 AS
51. b Select Plane Interactively Second A c EE b Rigaku p IPTE 10 COMES Ea Nx c O 3 Delete All Planes O OK MJ13292B Rigaku MJ13292B 6 4 TwinSolve TwinSolve X Xiha Twin TwinSolve TwinSolve 6L amp IXd TREK un Component 2 Component 2 Component 1 Component 2
52. omm p 7 MJ13292B Next Step Arrow NI to 0 7 Stop Signs Decision Points a Stop Signs m Next Step Arrows 4D
53. Main Crystal Crystal Detector hay Source Mates Optics Voltage LEV l Gurrent m Type 50 00 40 00 Graphite Monochromator Element Wavelength i amp slit size Focus Molybdenum DAD po hoo ml UD Molybdenum i source type Gallimatian type E x 07 Rotating Anode Folar ization Polarization Normal vector to polarization plane p 886 Reset E fi UD y 0 00 z o oo Use this button to save to the instrument configuration file Administrators only save to Config Close Dave Detaults MJ13292B 1 2 3 4 5 6 7 8 MJ13292B Optics Type Synchrotron Voltage kV KV Current mA mA Element Wavelength A Element
54. Numerical absorption correction 5 11 1 1 Main Reflectionlists dtnumabs ref dtnumabs ref 7 Num Absorption Correction 2 Main Absorption correction Method MJ13292B 5 12 Final Refine Cell Final Refine Cell Final Refine Cell Refine Primitive Cell 5 5 3 MET Refine Primitive Cell Reflection lists
55. D Ice Add Fix mosaicity Mosaicity Fixed value Mosaicity Use current mosaicity Mosaicity Mosaicity model Mosaicity dus Check overlaps Max fraction 0 03 Hinr Wait limit sec
56. Default Manager E UserName E ProjectHame SampleMame current Current Levels e Sample Project User Site oet Unset set All Unset All Bed Gancel Defaults Defaults Get Defaults OK Get Detaults E M E Cancel Project level defaults _ Cancel User level default Site level defaults Rigaku MJ13292B 5 4 Crystal Evaluation Project Sample Task Screen Collect and Process RO Crystal Evaluation Mount Crystal Initial Images Task Collect and Process Setup Mount Crystal 5 4 1 Mount Crysta
57. deis Least Sq 5 3 5_ Refine Standard Cell 5 5 6 Predict Spots MJ13292B 5 5 5 Refine Standard Cell 5 5 6 5 5 3 fein OIRE Refine Primitive Cell Predict Spots Predict Spots Predict Spots
58. Open Reflection File dtfind ref Open Reflection File APA ADA PA E test a amp t Jy JAM lfindref Es Qu APA HADTESRCI Reflection List Files ref AA O Rigaku MJ13292B 6 3 5 D y jAo3 0 RE 4 Select Reflections select Reflections Property Intensity Include Only Property Value Update Selection Min 10042880 Update Selection Delete Exluded Max 115781022 000 select AI Restore All HEL Use for Variable Edited File Write Selected File Mame Edited ref OK Canc
59. o End Angle o Width Step 1 Scheduled Scheduled End Scheduled Dezingered exposure dezinger mode Scan table Exp Time s 23 Mercury CCD 30 Saturn CCD 10 dezinger mode
60. Laue Check d TREK E B 2l xl Retflection list diprofitret Highest Laue symmetry All Unit cell reduction Maximum least squares residual vM Average Bijvaets Assume I I H merge Ideal nos Maximum 031 5 Incremental increase ratio 5 maximum y Hun Close cave Detaults we Batch scale using Laue class Maximum reflections B per batch a Laue R merge Laue Run Laue Check Laue Results Laue Results d TREK Highlight row to select Laue class Laue Linique Lattice Calc Observed Class Axis se Groups ku ku Rmerdge Pass 1 aP 90 1 00 2 00 0 02 FAS zm a mP 1128 2 00 2 04 0 02 P 435 21m E mP 1460 2 00 2 05 0 02 FASS 2Jm E mP 791 2 00 2 06 0 02 FAS mmm oF 1426 4 00 2 21 0 02 P435 OK Cancel Laue Check a b c 2
61. mmm a b c 4 MJ13292B R merge HEDRE K V a b c j 90 Laue Check Y Do you wish to reindex to find unique LA UC AND New Cell from Laue Result Yes Mew Cell fram Laue Result The current cell is incompatible with the new Laue class Suggested cell b E ET f 3 9008 i an a h g 0 0000 0 0000 0 0000 Current cell b i in p 191 i 35998 a h E 0 0000 0 0000 0 0000 Do you wish to use the suggested cell
62. MJ13292B datanut shape l ppm MERCURY shape002 ppm MERCURY 8 la 3 La kappa shape 3 ppm MERCURY 1 a dis a kappa shape 4 ppm MERCURY A 1 A ie 3 kappa Em 0 0001 zi Cancel D LOK 3D Sample lshape dat MERCURY E JE xj phi 3 00 chi 0 00 omega 110 00 3D 3D 3D mO 3D 3D
63. Rigaku MJ13292B 9 Beam check 10 Use known unit cell Unit Cell Index Spots Runl Index Results OK Index Results Choose a solution 14 1 icli y triclin rientations Cancel 5 5 3 fim Ok Refine Primitive Cell Refine Primitive Cell Refine Primitive Cell Run
64. To 9 44 MJ13292B 5 5 3 1 Refine Primitive Cell dXTREIO EE 31 Main Advanced Crystal 3 p 7 All cell Start E T TT i Te FTG4 TUS E Total 166 Accepted 145 Last 1290 140315 fi 4 7089 0 0000 0 0000 0 0000 54 3495 F61 5507 1115928 03420 Rejected p Excluded p A pn0o5 0 0013 0 0012 0np 0000 p 000 Foos 0 0019 0 0014 p 000 Result AEE 14 0353 14 8025 0 0000 0 0000 0 0000 54 3425 61 5465 1115916 03420 o Em o 00274 D 00790 00000 00000 0 0000 02205 01 1895 tatistics RMS residuals mm 01684 degrees 0 2552 7 All crystal v Constrain unit cell according to symmetry Goniometer orientation All lengths All angles Allrotations Iv Rot3 Reflections 10 Start Last Detector Source All detector i Rejection limits 4 All translations All rotations All rotations X mm Y mm Rot deg gt va vd ml K 5000 05000 000 AShift YShift Distance Rot bout 2Theta Rot Wavelength Rat1 Rat2 7 8 1 Macro Most y y Refine on Images m Fi 100 1 288 58451 1570 200370 1 534 Start 7i 069 0000 0 0000 poon 9 02507 059332 0351 1 201 650 1 043 Last 7i 07 6 0000 0 0000 027 761 357 0 0 1000 6 M pnnnn M 0 0000 Set po 82 h
65. Y brystalclear AN Do vou wish tn initialize If zo please be sure the phi axis 12 locked LL UN 52 Initialize Instrument Initialize Instrument Project Sample Y Initialize Instrument 5 3 Setup Iresource dat EP Setup Setup Setup
66. 644 Component Post Refine Gell CTwinSolve P x 2 What would vau like to do Refine Bgain Index Another Twin 98 MJ13292B 1 Get Twin Relations Component 2 Component 1 Component 2 6 4 3 6_ Component Get Twin Relations 2 Refine Again Refinement 3 Index Another Twin Component 3 643 4 Component2 Index Spots 6 4 3 6 Component Get Twin Relations Get Twin Relations 2 Component Twin Relation Results TwinSolve Twin Relation Results CTwinSolve E ES OK
67. e amall Molecule Pracezzing lee GETREK hre Pier pop pua is Q Y Cancell Detault Manager Administrator E Service FCT Mercury sp SES CI Rigaku 3 2 A MJ13292B CrystalClear User Login Project User1 Project1 Project Sample f User1 Project1 Samplel Sample CrystalClear Project3 0e0tosososssososossscosossoososscscocceoceceeceosececeececeeoo Project1 Rigaku 5 MJ13292B 33 CrystalClear 8
68. Index Spots Imdex Results TwinSolve Conventional cells in order of highest symmetry Yes Unit cell of highest symmetry based on the maximum allowed deviations Component 2 Index Results amp Twinsolve E x Conventional cells in order of highest symmetry Buerger Type Trans Type Brawvais Lattice a Er C PA B y 1 1 Triclinic F 5 1186 13 3748 146675 89 591 1 1 oo r 0G Unit cell nf highest symmetry based on the maxsimum allowed deviations Bravals P alme Triclinic P 5 1156 13 348 14 6675 09 591 Br 311 88 06 1002 76 Accept and re index orientation reflections MJ13292B 6 4 3 5 Component 21217 tm TOE Refine Cell Refine Cell Refine Cell TwinSolve Refine Cell TwinSolwe ES Main Advanced Retlection file Active component lira to refine E
69. Run Double Check Settings Collect Images Start Image Collection Double Gheck Settings Start Image Collection Please make sure that the Cryztal to Detector Distance and Detector Stertimags Collection theta Angle are correct before continuing Cancel Image Collection The FCB SATURN 0 instrument allows the follomine detector setting ranges 20 0 mm lt Distance lt 300 0 mm 5 0 deg 2Theta lt 135 0 deg Sched Sched 110 00 1001 1360 T000 110 00 18 test img 45 0 20 0 t rHnH 110 00 1361 1720 rH HH 110 00 Do not show this dialog in the future Rigaku 58 MJ13292B Integrate Reflections 5 8 1 Integrate Reflections
70. Index Spots Refine Primitive Cell Reduce Cell Refine Standard Cell Predict Spots Integrate Reflections 1 180 1 180 Integrate Reflections dtprofitref dtintesrate ref Sample dtprofit ref 1 dtprofit ref dtintegrate ref 1 dtintegrate ref MJ13292B OT 181 360 Find Spots To Use 181 360 Find Spots d TREKO xl Main Advanced Right click on table for further options Template avail To Use a cytidine standardl _screent 7 mg 360 181 360 r Sigma Select Screen Clear All 5 00 cwtidine standardl zcreen 7 ima 3
71. Rum Num Absorption Correction 6 4 3 12 Scale and Shape Scale and Shape Scale and Shape TwinSolve Scale and Shape tTwinSole Main Advanced Input raw reflection filet Twin correction functions Twin componentis to correct calculate for all available twinz jo Twin overlap combinations Calculate for all twin combinations datmg raw datmill rauw datmil raw C Ho twin overlaps C Only specified twin combinations Number af cycles 12 Spherical harmonics Even 4 Odd fi Equivalent reflections based on Laue group Point group weighting Use unit weightz Use actual weights shape factor model Use diffracted beam position Glose Dave Detaults 1 Input raw reflection file s datab raw Num Absorption Correction 1 2 datmi raw 0 1 3 4 5 6 7 106 MJ13292B
72. Suggested Actual C Z Z Actuall ERDHA Suggest 3 84 Actua 4 Z Num Absorption Correction 4 5 6 7 Absorption gt cm 1 Density gs cm 3 Reflection file MJ13292B dtprofitref Eme Grids 12 NE e en MJ13292B 5 11 Scale and Absorption Scale and Absorption Scale and Absorption Integrate Reflections
73. 5 11 1 Empirical absorption correction Run Scale and Absorption Main Scale and Absorption ig TREK mi LI rera His I Siel na header f2pluz dat 1 Reflection lists dtprofitref 2 Resolution Resolution Minimum Maximum deg 29 A 0 Integrate Reflections Resolution Pag ce MJ13292B 3 Scaling model Exclude reflections with I Sigma lt 5
74. A Element DIS ASA e Source type X Synchrotron Polarization Reset Optics Optics Synchrotron Polarization Normal vector to polarization plane 5 3 6 Notes Tab Notes Main Crystal Grvgtal Detector X Ray Source Motes Gloze Dave hefaults MJ13292B 5 3 7 Save RZ yY F EU Defaults
75. E FE D gt rra oaa macarra EA There wsrs 31 prolisninary zpabz of which B warn marked ag zgaluralad or 14 00 of them Hueber ol rellecliaons mriliem in dil ind scan b rel 21 difimdz Spole wrillen lo dif ind scan 5 ral ditind Trote header iila nalpaul_scan h haad Crefinlial iimtead ilh filrname dif ind_scami rol IHF im GrefinlializznEcad EGF afirr Z3 rnflnclbnnz read in 21 dolal nor in A Hueber ni reflections eriltes in difind szcanz2k ret 21 difimd Enpryrlghl c 13398 Molecular Si ruckurn Corporat lan d amp THEE verabon 9 4581 Jan 10 z B5 DrraslalClear SN 1 3 6 SFR r r Copryrighl pem Thi amp l g fila craalad Fad Jua 27 Er Command inez difind inpul zcanZE hnad zeg E B tiga mindam Ed out eulput soan boad display Header ol file inpul zcan T amp bhnad xu CCD MUNINE TYPE 3 5Eimnie markic THF im Deumunfz using D YuanualVzanplaWcyhldinn xziandard sa ihe zimpis mazk nanumnf Tile was Fila DrWaanaalfsanplaWcykhidisnan sedan Min raw imace pixel UE value in mazk non Lummand line stringi 209 ammand line alrines 53 sigmatz E mmand line zlring 3 minct Cossand line strings 3 Filtaer c Command line strings 22 windamic Comasan bine ablringz Frau Cossand line string raf c Command line string 3 2Dc4
76. No absorption correction datab raw datmg raw 3 Formula 4 Z value Suggested Actual 4 5 Absorption Formula Z value 105 MJ13292B 6 Grid points 6 6 al b c 6 7 Crystal description file shape dat 8 Radius mm Method Spherical crystal mm
77. Reject and Average TwinSolve Reject and Average TwinSalve P o 2 x Twin output Twin component s to output 0 output all merged data 0 datmil raw Twin overlap combinations Calculate for all twin combinations C Mo twin overlaps Only specified twin combinations Add selected twin component intensities Output Equivalent reflections based on SHELX hkl Scale factor C d Trek ref uu C SAINT raw Laue group Point group Average Ine Use unit weights Rejection C Mone Use Chauvenet criterion Average limit 6 00 Reject limit 3 00 Close cave Liefaults 1 Input raw reflection file s dataa raw 2 Twin output Component 2 Twin component s to output 0 QUANT LIS Component 1 1 3 Output SHELX hkl Scal factor CI 4 Equivalent reflections based on Laue group 5 Rejection Use Chauvenet criterion
78. o 0 00 Ru 10 Statistics RMS residual mm 230 1 0 2 AF degrees 0 3 0 4 1 pPredict Spots 5 5 6 Predict Spots E RR MJ13292B 5 5 4 Reduce Cell Reduce Cell Reduce Cell
79. Control RS232C Control PC 3 La nain O MARIE Control 4 CCD 2 Frame Grabber L PC M CCD Saturn Power supply Ether Net Trigger PC CrystalClear CCD CCD Saturn O 1 4 k CCD Rigaku 3 MJ13292B 3 CrystalClear 3 1 CrystalClear 1 3 5 GUI 1 3 6 1 3 5 GUI GUI Processing
80. Include saturated spots MAIL Determine strong peak info Resolution Resolution Minimum Maximum deg 2 9 f8 T A deg Minimum 6 Maximum C 55 A Minimum 6 79 Maximum 0 77 0 40 MJ13292B Set Set Resolution Limits Apply to Resolution Minimum Maximum Resolution OK Set Resolution Limite d TREK jv Al proressi e dial e fp 5 5 2 Index Spots Index Spot
81. Conventional cells in order of highest symmetry No Find Conventional Cell Results amp Twinsolvee E 2 X Conventional cells in order of highest symmetry Buerger Type Trans Type Brawvais Lattice a b E PA y 1 I 32 Il Orthorhombic P 5 0877 13 9104 146966 90 005 90 025 29 968 1 I 35 1 Monoclinic P 13 9104 5 0877 14 5366 90 025 490 005 69 965 1 I 33 ninclinic F 5 0877 135104 14 5366 90 005 90 025 69 965 Unit cell af highest symmetry based on the maximum allowed deviations Brawvais Lattice a b c x B Y OLITE Orthorhombic P 5 0877 13 3104 14 6966 90 000 90 000 90 000 1040 11 Accept and re index orientation reflections cell Unit cell of hight symmetry based on the maximum allowed deviations Yes Post Refine Cell TwinSolve No Post Refine Cell TwinSolwe NS xj 2 What would vau like to do Refine amp gain Index Another Twin
82. x d ES Advanced hdex Spots d TREK gt ETEETETi EC rer UTE TT ar Mi ca cal rd cog cm cam 1 Max cell length 0 2 Max residual 0 01 3 Max vectors 0 4 Grid size 0 5 ISigI 5S 6 Method IID FFT 7 Diffs 42 MJ13292B Index Spots Twin Index 8 Deice ice ring Index Spots
83. Best Plane Selection Best Planes Best Plane Selection SetC 3 3 0 Ll 37 CEDE Rigaku MJ13292B Imi Feciprocal Lattice Viewer x 2 y E xj Detine Gell Fanes m Best View Selection r Select Plane Interactively Best Vi E Select Reflections in a Plane est Views Ig i AA 2 Seta setB set m Best Plane Selection wer ride second Plane Best Planes Plane 5 Second A Second B Second O Glear Selection Component Ich Cell Reduction FEurrert ell Cell From Planes ID510350 apha Rot Ue e B D 13 9259 Beta RN Rot lE m Residual Bo G D 147457 Gamma I mm Rota EA A _ Cancel Delete All Planes
84. Molecular formula 1 Orientation angles 5 3 4 Detector Tab Detector Setup 3 3 x Main Crystal Crystal Detector X Ray Source Notes Ac hift fe hift Distance WEN po fso RatAbaut Beam 2Theta Roat lo OL 20 00 lo Ob Mask file Browse Advanced Direct beam at A 0 255 5000 Pixel size Y 51 5000 68 LL Close SAVE le faults 5 3 5 X Ray Source Tab X Ray Source X
85. Project 6 1 1 MJ13292B D Processing Reflection Files Merge Reflections Merge Reflection Lists s Instrument Processing Tools Window Help Macromolecular Processine small Molecule Processing Use dfTREK Use TwinSolve Uze FS PROGESS P drauez Assign Unit Cell Strategy Integrate Reflections Analvze Data al Cell Tools Reflection Files Mumerical Absorption Correction Scale and Average Reject and Average Face Index Rank Cruztal Run JDTPlat Director Server Made ection 7 LN EAS Run d TREK Interactive Run TwinSolve Interactive isplay Tin Summary Merge Reflection Liste Reflection liats dtintegrate ref merged ref dtprotitref 2 dtintegrateret Zone type Hone dtintegrate ref dtintpartialz ref dtintrejects ref dtpredict ref dtprafit ref Mteralesvuerare F re IT 100 00 e i Merge Reflections Reflection Tools Output merged file Hestrict resolution Import Ref
86. 2 Bin mode CCD Mercury 2X2 Saturn 4X4 Screen schedules Import Save Add Scan MJ13292B 6 Delete Scan 7 Time estimate 8 Required disk space 9 Total disk space C 10 Preferences
87. Cell Reduction Cell From Planes Bravais Xd Bravais Braivais Bravais Rigaku IMJ13292B Reciprocal Lattice Viewer E E E loj x Sejr HHN ao x blz ez Define Cell Planes 3 Best View Selection select Plane Interactively Best Vi 2 m Select Reflections in a Plane est Views View pet A aet B Set C p Best Plane Selection Over ride second Plane Bea lens P Planes l Second A Second B Second C Set A Set B Set C Clear Selection Component Delete All Planes i mell Reduction FEurrert Cell Dell From Planes A E Alpha E9821 Ron 16681855 Ireduced y B 13 92895 Beta pas Bot asesor Residual 5H
88. dtprofitref dtintegrate ref ldtprofitref X ldtintegrateref MJ13292B Main H t t P 1 1 2 3 4 5 ight click on table for further optiona Template estr imag 1 360 este img 361 720 361 720 select All Clear All Images per batch Resolution ideg dinimam 6 00 Maximum FF Scaling el Hefinement zl adding Batch prefix Mask file Datat miorkWsnlveWOC1 aBxmanualgcci Set Gloze Dave Liefauls Template Avail To Use Integrate Reflections Y l
89. Do not show this dialog in the future Yes Check Image Step Width The image step and width values for Scan 13 test screen img 1 6 are not egual Do you wish to continue with collection Do nat show this dialog in the future CCD EF OK IDEST Rigaku MJ13292B 5 5 Assign Unit Cell Assign Unit Cell Find Spots Index Spots Refine Primitive Cell Reduce Cell Refine Standard Cell Predict Spots
90. Flow Chart Assign Unit Cell Find Spots y v Index Spots y E Refine Primitive Cel J g Reduce Cell EAR Refine Standard Cell Predict Spots 7 v gy x x
91. 0 Advanced Integrate Reflectionz MH TREEI Main Advanced we Perform profile analysis hin Rezln lax Resln Hum reflns hax images Hefinement macra host Find reflectianz and refine before integration Images 2 refine batches r Predict reflections and refine betore Inteeration Images Add Delete M Ie Fix mazalcity Ered valle O ee correntmosareit mey hMosalcite model Aa 1 3 refine batches we Check overlaps Max fraction 0 03 Wait limit tec 2600 Minimum valid pixel value fi W Display images reflection lists W Generate ellipsoid info Gloze Dave Liefauls 1 Perform profile analysis S Numrefls Max images CC 25 12 E 20 207
92. File Save 115 205 295 4 25 Frame list hape pom Project directory D scominisample semple crystal comment giie mode SCXmini Filenane I shapef ppm Raxshapel File Outputl dataoutl shape dat Smoothing Anglel Smoothing Face Angle Face 0 0 0001 3D
93. Index Spots Index Spots TwinSolve Index Spots tTwinSalve E A xl Input reflection tile e Use first 200 available teFind ref reflectionz Use reflections 200 Max cell length Min cell length hki deviation i 00 00000 3 0000 0 20000 search mode Quick search Find first cell that indexes fos 4 of reflections Uze known unit cell a E E 0 0000 0 0000 0 0000 EA E y po 0n00 po 0n00 0 0008 Length tolerance amp amp 1020 amp ngle tolerance ideg 2 D Gloze Dave etaults MJ13292B 1 Input reflection file loriref xor Use first 200 available reflections Ex 2 Max cell length 100 3 Min cell length 3 4 hkl deviation O2 5 Search mode Extensive search 6 Use know unit cell
94. Laue Check Integrate Reflections Integrate Reflections Laue Check 5 10 MJ13292B Num Absorption Correction Num Absorption Correction Numerical Absorption Correction Numerical absorption correction 3 11_ Scale and Absorption Empirical absorption correction Close Scale and Absorption Run Num Absorption Correction T dtnumabs ref
95. Reject imitl NN CR 3 108 MJ13292B 6 Averaging Component 2 Use unit weights Use 1 0 sigma F2obs 2 xd Component 1 None Component 2 CrystalStructure CrystalClear Run Reject and Average 6 4 3 14 Final Refine Cell Final Refine Cell Final Refine Cell TwinSolve Refine Cell 6 4 3 3 Component 1 Refine Cell 6 4 3 15 CrystalStructure C DRAT CrystalStructure hk1S hkl ltsarchive cif 2 X hklfS hkl
96. dev ation p 20000 Restrain using other components Include twr componente 2 Reset All Twinz Constrain unit cell according tn symmetry Close Dave higfauls Components 2 Active component to refine 2 6 4 3 3 Component 1 Refine Cell Component 2 Component 3 Component 4 Component Run Refine Cell IRefine Results TwinSolve 64 3 3 Component 1 Refine Cell Yes INo LYes Component Component
97. BM CERTE Batch scale B factor Absorption correction Method Z L Spherical 4 3 Num Absorption Correction 5 11 2 Scale I and I separately
98. Pentium 111700 MHz 512 MB Pentium IV TwinSolve CrystalClear lTwinsolveLicense lic 4 lYProgram FilesYRigaku MSCXCrystalClear CrystalClear136 6 4 1 J TwinSolve 7 wzzSo pe Task Process Rigaku MJ13292B gt T ssien Unit Cell Find Spots l y Index Spots f i gt Refine Cell l Predict Spots l q Integrate Rietlections l h hai Analyze Data Laue Check gt espace Group Check 7 Mum Absorption Correction 7 gt scale and Shape 7 gt Reject and Average EA y Final Refine Gell 7 6 4 2 Setup TwinSolvezc
99. C 1474570 Gamma 0022 Rot3 218599 OK Gancel OK 13 Twin Operations 419 Update Componnts Save All Exi Twin Operations Gurrent Component 4 prIndexing f Update Components 1 rz Create Mew Tolerance 100 Save All Delete Re Index ET Reterence y rIndexed eenn ee A 1 rl Exclude E Remove j Restore All ly Display Raflection File CN Write Indexed Rigaku MJ13292B 6 3 7 63 6 D 63 5 6 3 6 oe e NET CL y EkcBbdn ERZU Zd2 t
100. Strategy Reflection list 5 Anomalous l I Emil ese s V AU S Us 6 Main Min completeness completeness 6 Output reflections ldtstrategy ref Strategy Run Strategy Strategy Collect Images Collect Images AFCS SATURN 70 v Dezineered exposure Bim mode Host collection A ay Benerator script HAN 5x5 Se MJ13292B 57 Collect Images Collect Images Collect Images
101. 1 Predict Spots 64 3 7 Predict Spots 2 Refine Again Refinement 3 Index Another Twin Component2 6 4 3 4 Component 2 Index Spots MJ13292B 6 4 3 4 Component 2 Index Spots Component 1 Component 2 Index Spots Index Spots TwinSolve 6 4 3 2_Component 1 Index Spots Component 2 Component 1 Use known unit cell Rum
102. 5 8 5 11 5 9 5 12 Rigaku MJ13292B 5 1 Hr Project Sample Project Administrator CrystalClear Login Name OK Server Type Real IOK Will vau be using GrystalG ear to control a real or a simulated instrument C Simulated OK CrystalClear Project C X Project Sample
103. 6 4 3 7 MJ13292B Predict Spots Component Predict Spots Predict Spots TwinSolve Fredict Spots tTwinsSalvej E E scan Table Right click for further options Box size pixels Ww fi y F p Template cwli twin screen imag d evt twin zcreen 77 imd 2 Ct twin zcreen TTY imd B cti Povinr 7 ima 1 360 1 10 cyti twin ima 361 720 la Clear Al Twin componente All components C Specify components ul Predict alpha 2 spots Glose Dave Liefaults 1 Scan Table To Use Predict Spots 2 0
104. Accurate 1 0 3 Completeness eS Rj m MJ13292B 2 2Theta deg Distance mm Image width deg Chi check deg Phi checks deg Chi checks Phi checks Strrategy 7 1 Data collecton 3 Rotation deg 2 7 1 _ Data collecton 4 Use previous reflections
105. Command bine IIEIHI TL tiring Heznluiion Pimitz of an imare are 710 65 Resolulion limilaz of poak search are 710 i UN E a E H 41111 dilind ZB solhod uned emd ng imagn D WmanusiWxampinWiyl idi File DtWaancalWaamilcVixlidies alan Find objali dixkbing Sigma 5 Hesnluiinm 710 583 Lo U E24ERT Minimum fl E lrrin lla 756 356 B 367 Beck Jim 5 BAT SET Epol sind 6 P ak Fili E Vack lile 32 37 6 mE MJ13292B D Task Task Task 353 1 Project Sample D Sample Sample Sample File Open Sample Sample File New Sample Sample 3 1 Proiect Sample Sample Sample Sample
106. MJ13292B 5 6 Strategy Strategy 7 Bb S 7 Collect Images Proiect Sample Project Sample Task Screen Collect and Process Strategy Strategy Redundancy Completeness Strategy Strategy Main Strategy dfTREK E xl Main Advanced Use redundancy vd irrmmurm 0 00 Search resolution ideg hinimum Ma
107. l Or Rotation Start End Num Distance 20 X Width Step AXIS Angle Angle Images Sm almlelel e s wem almlelel e w os os 60 Keim zs x 9 o uo s os pos m wem s x 9 s o os edm am x o mo o ao s os os m wem as Jo oo Ja o ao vos os m Rigaku HHHHHHHHUHHHHHHHHHL 1 HHHUHHHHHHHHHHHHHHUHHHHHHHHHHH HHHHHHHHUHHHHHHHHHHHHHUHUHHHHHHHHHL Ud 11 HHHHHHHUH HHHHHUHUHHHHHUHHHHHHHHHHHHHHUHHHHHHHHHHHHHUHHL 12 HHHHHHHHHL HHHHHHUHHHHHHHHHHHHUHHHHHHHUHHHHHHHHHHHHHHHL 0 0000000 HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH htp www rigaku co jp HHHH HH HHHH HH HHHH HHHHHHHHHHHHH 000000 HHHHHHHHHHHH HHHHHHHHHHHHH uuu 100 00000 HHHHHHHHHHHHHHHHHHHH 1HUHUHHHH HHHHHH HHHHHHHHHHHHHHHHHHHI 1HUHUHHHH 0o00 HHHHHHHHHHHH LL HHHHHHH HHHHHHUHHHHHHHHHHHH 2 Uma OD HHHHHHHHHHH AA HHHHHHHHHHHH HHHHHHHHHHUHHHHUHHHHL HHHHHHUHHHHHHHHHHHH Uum HHHHHHH HHHHHHHHHHUHHHHUHHHHL 2 O L 0000 000000000000 00000000000000000000 00000000000000000000 aa 00000000000000000000 000000 03 HHHHHHHHHHHHHHHH HHHHHHh 00000000000000000000 0 2 00 1HHHHHUHHHHHHHHHHHHHHUHHHHHHHHHHHHUHHHHHHUHHHHHHHHHHHHH 2HHHHHHHHHHHHOUHOUHHHHHHHHHHHHHL 3HHUHHHHHHHHHHHHHUHHHHHHHHHHHHHUHHHHHHHHHHHHHHHHHHHHHUHHHHHHHHL HHHHHHHUH 13 HHHLH 1 3 1 1 32 1 3 3 1 3 4
108. mi xi ge uy lkal 214 2 20 52 me 8 D Yv ir OBlT1V IVY IFE Define Cell Planes Def ne Ci TI Planez x Best View Selection 5elect Plane Interactiwely 1m select Reflections in a Plane Set pet B Set C Best Plane selection CMer ride second Plane Best Planes Pe second second E second C Component Clear Selection Set set B oet G Clear Selection Sea setB sec m Delete All Planez Gell Reduction Current Cell Cell From Planes fi LLOCCCE Alpha 290 000 Rot 0 0000 LInreduced B 000000 Beta 90 000 Rot 0 0000 Residual 5 0 C I IIUHHH Gamma 20 000 Rota 0 0000 OK Cancel MJ13292B Best View Selection Best Views im Feciprocal Lattice Viewer E p Joj xj Detine Cell Flarnes r Best View selection 4 r Select Plane Interactively j Select Reflections in a Plane set Set B ESTE Best Plane Selection 1 Ower ride second Plane Besi Planes l Second Ili Second B
109. 1 3 5 N HHHHHUHHHHH HHHHHHHHHHHHHHUHHUHHHUHHHHHHHHHUHHHHHHUHUHHHHHHH HHHHHUHUHHHHHHOUHUHHHHHHHHHHHHHHUHHHHHHHHHHHHHHHHHHHHHHHHHUHHHHHHL HHHHHHUHHHHHH HHHHHH HHHH HHUHHH HHHHHHHUHH 0 0 00 TEL HHH HHH HHHL FAX HH HHH HHHLH MAIL xrd ts amp rigaku co jp HHHHHHUHHHHHH HHHHHLH HHHH HUHHH HHHHHHHHUHH HH U TEL HHH HHH HHHH FAX HH HHH HHHH MAIL xrd os Origaku co jp 3 HHHHHHUHHHHHHHHHHL HHHHHHHHUHHUHHHHHHHHHUHHHHHHHHHHHHHHUHGSHHHHHHHHL HHHHHUHUHHHHHHHHHHHHHHHHHHHUHHHHHHHHHHH LILILILILILIL URL http www rigaku co jp OTE APA E 40000000 196 8666 000000000 3 9 12 TEL 042 545 8111 0 00 0 151 0051 HHHHHHHHHH 4 14 40 SKO 00 0 0 HH TEL 03 3479 6011 0 00 0569 1146 HHHHHHHHHH 14 8 TEL 0726 96 3387 0 0 0 0 O0 0305 0821 HHHHHHHHH 2 33 60 d d 00 2F0 TEL 0298 52 3911 0 HHH980 0804 HHHHHHHH 1216800000000 2F0 TEL 022 264 0446 HHHHHHHH461 0002HHHHHHHHH 316800000006 TEL 052 931 8441 0 0 O O OO O 802 0005 000000000 2110000000000 TEL 093 541 5111 05 07
110. 10 2 Box size pixels X Y Z Uu O 5 2 3 Predict alpha 2 spots 4 Kec2 Predict Twin components All components 7 Component Predict Spots Component Predict Spots Specify components 7 Component 1 1 1 3 1 3 1 3 gt 1 2 3 100 MJ13292B Run Predict Spots MM Processing Image Ci aplay Ced S6ryImagez cyii twin ecsti fein I img O 200000 Oo oo O Image number Bo O Reflection lizt sPreditref Start angle Fuon Gre ta det dist imm Delezio 26 17 Fam Pixal position
111. 6 4 3 3 Component 1 Refine Cell Refine Cell Refine Cell TwinSolve Refine Cell TwinSalve ER ziki Main Advanced Retlection file Active component E em H e i ut ta refine tsFind ret n hkl deviation 0 20000 Bestram usme other componente Include tmm componente Reset All Twinz Constrain unit cell according tn symmetry Close Dave Dietau ltz 1 Refine file loriref xor 2 Active component to refine 1 Component 2 Component 3 hkl deviation 0 2 4 Constrain unit cell according to symmetry Run Refine Cell Refine Results TwinSolve
112. Accept Cel Predict Spots 5 5 6 Predict Spots 5 90 00 90 00 monacli 5 11 14 76 1056 90 00 90 03 90 00 triclin 13 99 14 76 1056 90 03 90 05 90 07 54 62 6 3 126 62 112 4 126 62 68 1 2 Max residual Least Sq 1 00 Reduce Cel Choose reduced cell Leas Sq 1 Least Sq 1
113. Pixel value Peak intenarty Resolution MC Trileresily Sigma 3 HKL m E Spot distance 2 Resolution rea Lass epote More cpote Display orientation xev dm Prets Indexed twin ecr Overlay Images FFA IAP 73 Images cyti twin qu tj cyti_tminHTimg cyti twinbl 3 img cyti twinDDO2 img cyti twinDDU3 img cyti twinDDO4 ime cyti twinDDDb img cyti twinDDO6 ime cyti twinODD8 img cyti twinDDDO img cyti twin Dime cyti twinDDT 1 img cyti twinHH12 img cyti twinDDT4 img cyti twinHH1ELimg cyti_twind0016 ime cyti twinHH1 img cyti twinHH1Bimg zy JESUM evti twinn 1 Ama RES d zy HADTESRCT EN Files amp x x MT Template SEE T3B Images cuti bein scpti bwin Img Image sequence Sequence start Sequence increment Number of images N 3 po a Number of images 1 TP MW 1 10 Seq
114. Twin correction functions Component 2 Twin component s to correct 9 Component Component 1 3 1 3 Twin overlap combinations X Calculate for all twin combinations Component 1 I Number of cycles 2 Spherical harmonics Even Odd 4 TP Equivalent reflections based on Lauegroup Weighting Use unit weighs Shape factor model Use diffracted beam position Run Scale and Shape 107 MJ13292B 6 4 3 13 Reject and Average Reject and Average
115. l dtrefinetmp ref z ne ref XR REF 4 x 780 KB dtprafit re FFA JD RBS d 2r4I4DTERERATE Reflection Files ret r Xa ep D Merge Reflection Lists Reflection Lists limportl ref Merge Reflection Lists Reflection liats Output merged file dtintegrate ref merged ref dtprofitref e dtintegrate ret Zone type ie dipratitret Mone import dtprafit ret Restrict resolution MAA MER 100 00 2 Lt el pp ralancte E E Impart lage cave Defaults 2 Import Reflection File impor 2 ref import3 ref Runnm merged ref Scale and Absorption MJ13292B
116. lt No 5 gt all scans are for Collect Images Rotation Start End Distance 20 X Axis Angle Angle eee m lelslols all 0 2 Cu Target lt No 1 gt all scan are for Collect Images Rotation Start End Num Start Distance 20 X Width Step AXIS Angle Angle Images Num wes am o e 1 0 1 0 Collection 3 100 45 70 190 10 0 Collection 30 280 an m llslele Rigaku 113 MJ13292B 7 4 5 AFC7 Mercury lt No 1 gt l wor Rotation Start End Num Distance 20 d Width Step AXIS Angle Angle Images Sm slmlelel e os os io om an s me e e 9 we os mm ee 3 mw e u m os os w ae 3 m w 9 m o os mw uem ss m oo io o m os os mw lt No 2 gt AE AXIS Angle Angle Images Sum e Jolo e e wms o m wem e 2 o o s m os os 39 wem m9 e om m os os 9 ee 55 folo o s x os os sw en m oo mo s om m o es sw wes e ao oo am om m os os 9 lt No 3 gt wor Rotation Start End Num Distance 20 Width Step AXIS Angle Angle Images EHP la ss as po o o m os os 39 ae s a o us s os os m edm ss pas ooo us s us os m Keim ss ass m o us s os os m ee s Pas ooo us s os os wm lt No 4 gt
117. second C Component Set A E Set B gl Set G Llegar Selec Selection Delete All Planes Cel Reduction IT Gell Cell From Planes pa Ratl Unreduced B Is Beta Rot NN Residual Bo o md Gamma EN Rot3 m 9k Cancel 0 Best Plane Selection Best Planes Rigaku CE 1 leer ll Feciprocal Latti IC Define Gell Fanes Best Mem Selection Best Views View 1 d Best Plane Selection Best Planes Plane 7 E et B i IE Set Cell Reduction Gell From Planes etA Vr E Gell d rome B ILE ES Unreduced Residual B0 1 MJ13292B n xj r Select Plane Interactive Select Reflection in a Plane oet A Seta set B _SetB Set C _ Seto Over ride second Plane second IE second E ME second E di Clear Selection Selection Poma Delete All Planes ERES 3 Ret F Beta Rot Gamma ES Rota OR CD
118. Advanced 4 Mosaicity 5 3 3 Crystal Tab S 5 5 Refine Standard Cel Mosaicity overlap Completeness E g Mosaicity Save Changes to New State Strategy Advanced 1 Strategy TREK Main Advanced Speed accuracy factor Rotation ideg C Very fast C Fast 100 Begin Fix End E 10 00 70 00 Maximum rotation range at nr Accurate C Custom Theta ideg Distance mm pao 45 00 Zero omega using phi offset Image width ideg Uze previous reflections 0 50 Renectior llet dtintegrate ref Chi checks ideg jan Phi checks ideg amp Anomalous I gn Bu z r0 Output reflections import Beiectanm Bie Glose Dave Detaults Speed accuracy factor
119. Drestalslear E WW d MJ13292B 5 4 3 2 Collect Initial Images Run IDouble Check Settings Collect Initial Images Start Image Collection Diouble Check Settings Start Image Collection Please make sure that the Crvstal ta Detector Distance and Detector Start Image Collection theta Angle are correct before continuing Cancel Image Collection The AFGE SATURN 0 instrument allows the folowing detector setting ranges ZU mm lt Distance lt 300 0 mm 5 0 dee amp Theta lt 135 0 deg Rot Start End ETE sched Sched Axis Angle Angle Start End 45 0 20 0 ra rH HI 100 50 1 18 rH HI 100 50 Do not show this dialog in the future LCheck Image Step Width Yes
120. PONE UD MEME ROS 5 E 78 CES ME COS p NE SAA A AAA 85 GA SO CS TEE A E A S EE E E EEE E E E E E EE E E E E EA 88 CUL Tums onen I Aaa 88 6 4 2 MRR CONI TB AI Setup isa 89 CA MBVE TUI Dr 15 NT PE 90 s MERC ine OSA NI nn e 109 EE DE CEU 110 TE la ene cct MM M UI UU UU UAE 110 TEL AFC IMi O a ii i a 110 E EIE 111 LES A OS hh 113 06 10 10 2 07 10 3 1 MJ13292B 1 HL X 11 CrystalClear 1 3 6 1 3 5 Manual No MJ13292A 3 1_ CrystalClear 1 2 CrytalClear Windows 2000 XP Wzz2ows 2000 XP PC Windows
121. Save Sample JU Project User Defaults Assign Unit Cell Integrate Reflections Num Absorption Correction Scale and Absorption Site Administrator 1 Save 2 Save Default Manager 7 Current Levels OK
122. V xd 6 3 6 63 5 D ya s o By y Open Reflection List Open Reflection List E X Retlection File Mame ProjectsampleWEditedref 3 Image File Mame project sampleXinput head l Cancel Reflection File Name 6 3 _ Image Fine Name BID linputhead OK CH MJ13292B am recipro cal Lattice Viewer
123. 11111 zl Accept these parameters Refine Cell 1 RMS Deviations h k O 0 02 2 Goodness of fit 1 00 0 2 3 Refined parameters standard deviations Lo LA 0 0 ves winsalve 95 MJ13292B No Yes Component Component 6 4 4 Component Yes Find Conventional Cell Results TwinSolve
124. 2 3 4 5 MJ13292B Refinement macro Most CITA HRAT 520372 2 ZELETA Zaf y Assign Unit Cell Refine Cell Find reflections and refine before integration Batch Predict reflections and refine before integration Images 3 refine batches Batch Main Image per batch Refinement 20 3 refine batches 20 3 60 Ice rings Ice Add
125. 2000 XP 1 3 C yys7z C7eg7 Online Help 1 4 de 1 TIFA MA LA
126. 2B 6 4 3 11 Num Absorption Correction Componet 2 6 4 3 12 _ Scale and Shape Num Absorption Correction Numerical Absorption Correction TwinSolve Mumerical Absorption Correction Min5nly Input reflectian file Formula datmill raw jos H3COHT3 Empirical formula OBN3CBHT3 datmil raw Absorption pal p 16 mm 1 Mo anode value suggested 3 74 Use Actual 4 00 Method No absorption correction Gaussian integration C Spherical crystal Crystal description file resource dat shape dat Grid points m mm wm Radius mm p 000 Close Dave Defan ltz 1 Input reflection file datmg raw 2 Method Gaussian integration Spherical crystal Radius mm
127. 4 cytidine standardl zcreen 7 7 img 5 evtidine_ standardl _ creen t img B5 1 evtidine_ tandardl 227 ima Gloze Dave Ligfauls 0 Find Spots Index Spots Refine Primitive Cell Reduce Cell Refine Standard Cell Predict Spots Integrate Reflections 181 360 C 181 360 LIntegrate Reflections dtprofitref dtintegrate ref Sample dtprofit ref gt 2 dtprofit ref dtintegrate ref 2 dtintegrate ref 25 3 S si C 612 Find Spots Integrate Reflections
128. 62 Face Index Face Index 2 5 52 Index Spots shape dat 4 2_ Face Index D Processing Face Index Face Index Face Index Maximum number of planes 12 gt Maximum hkl f a Close Defaults Maximum number of planes Maximum hkl hk Run Face Indes phi U UL chi7 18 00 omeqga 103 00 Face Index Maximum number of planes 20
129. Cat No 2923C612 2066A102 A202 5077A101 5780C101 2571H101 CrystalClear Ver 1 3 6 CCD MERT Manual No MJ13292B02 Rigaku Corporation T E Microsoft TM Windows Microsoft Corporation OONOONAONNANANANM HH HHHHHHHHHUHHHUHHHUHHHHHHHL HHHHHUHHHHHHHUHHHHHUHHHHHHHHHUHHHUHHUHHHHHHHUHHHHHHHHHH II HHHHHHHHHHUHHHUHUHH HHHHHHHHHHHHHHHHUHHUHHHHHHHHHHHHLH HHHHHUHHHHHUHHHUHHHHHUHHUHHHHHUHHHHHHHHHHUHHUHHHHHHHHHHLH HHHUHHHHHHHHHHHHHHHHHHHHUHHHUHHHHHHHHHHHUHHHUHHHHHHHLH HHHUHHHHHHHHHHHHHUHHUHHHHHHHHHHHHHHHUHHHUHHHHHHHHHHL
130. D Per Scan S 7 _ Collect Images MJ13292B 5 3 2 Crystall Tab Crystall 1 2 3 4 5 6 7 Setup EE ia Main Crvstall Crystal Detector 27 Ray Source Mates Unit cell parameters a C b 44 c t i 0 00 fi 0 00 fi 0 00 E E s y da Color Y imm Z imm Colorless 020 0 20 020 aunt Fiber Marphalagy Prism Malecule tvpe i Small Macro protein Mosaicity t 0 60 Close Dave Defaults Unit cell parameters Size mm Color Mount
131. D dat Fortran HO format 6 4 4 Component 109 MJ13292B Component Component 1 Sample Processing State Display By 4437 2 Processing State Display Crystal component Component 3 Delte Component im Processing State Display Current state 1 Integrate Run State history 41 Integrate Run pet As Current Crystal component j3 Delete a b C 2 1183 4 9259 f 5 7134 Space group C Unknown Possible C Known Hs Creztal zzstem g0 4050 101 6010 23 9590 d Triclinic Humber Mame Rot Rot Rota 441550 H z2U378 1 eo Mosalcity Wolume p 60 2953 56 Centricity Acentric Update From TwinSalve Mask File DXCrystalCleari Ver 3 Bx twinsitwin mask img Laue class source wavelength 071 In scan 1 cwti ti
132. DAF y ZTT Macro Integrate Refine Primitive Cell Most Integrate Refine on Images Refine on Reflection list Reflection list dtfind ref 35 5 1 Find Spots Crystal a b c cw B Rotl Rot2 Rot3 Mosaicity cw B y Constrain unit cell according to symmetry
133. H HHHUHHHHHHHHHHHHHUHHHUHHHHHHHHHHHHHHHUHHHUHHHUHHHHHHHLH HHHUHHHUHHHHHHHHHHUHHHHHUHHHHHHHHUHHHUHHHHHHHUHHUHHHHLH HHHUHHHUHHHHHHHHHHHHHHHHUHHHUHHHHHHHHHHHHUHHHUHHHHHHHLH HHHUHHHUHHHHHHHHHHUHHHUHHHHHHHHHHHHHHHHHHHUHHHHHHHHHHLH HHHUHHUHHHHHHHHHHHHHHHHHUHHHUHHHHHHHLH HHHHUHHHUHHHUHHHHHHHHHHHUHHHUHHHHHHHHHHHHHHHHUHHHH HHHUHHHUHHHHHHHHHHUHHUHHHHUHHHHHL I HHHHHLH HHHHHHH HHHUHHUHHHHHHHUHHUHIHHHHHHHHIHHHHHHUHHHUHHUHHHUHHHHL HHHHHHHHUHHUHHHHHHHHHHHHHHHUHHHUHHHHHHHHHHUHHUHHLH HHHUHHHUHHHHHHHUHHHHHHH HHHHUHHHHHHH HHHUHHHHHHHUHHHHHHHHHHHHHUHHHHHHHHHHUHHHUHHHHHHHHHL HHHHUHHHUHHHHHHHHHHHHHUHHUHUHHHHHHHHHHHUHHHUHHHHHHHHHHLH HHHUHHHUHHHHHHHHHHHHHUHHHUHHHHHL HHHHHHHHHHL OO0OOOOOOOOCOOOOOOOOOOCOOOOCOOOOUOOOI0OOUUOOOOUUULULU HHHHHHHHHHHHHHHHUHHHUHHHHHHHHHHHHUHHHHHHHHUHHHUHHHLH JOB ooo oooO 2 HHUHHHHUHHHHHHH HHHHUHHUHHHHHHHHHHHHHHHHHUHHHHUHHHLH HHHUHHHHHHUHHHHHHHHHHHHHUHHUHHHUHHHUHHHHHHHHHUHHHHHL HHHHHHHLH HHHHHHH HHHUHHUHHHUHHUHHHUHHHHHHHHUHHHHHHHHUHHHUHHUHHHUHHHHHHHHH HHHHUHHHHHHH 3 4 6 HHHHHHHHL HHHUHHHHHHHHUHHUHHHUHHHHHUHHHHHHHHHUHHHHHUHHUHHUHHHHL HHHHUHHHUHHHHUHHHUHHHUHHHHHHHHHHUHHHUHHHUHHHHHHHUHHHUHHHLH HHHUHHHUHHHHHHHHHHUHHUHHHHHHLH HHHHUHHHHHHH OO0OOOOOOOOOCOOOOOOOCOOOOOOOOOOOOOUUUUUUOUUOOUOUULL HHHHUHHHUHHHHHUHHHHHHHHHHUHHHHHHHHHHHHHHHUHHHHHHHHLH HHHUHHHHHUHHHUHHUHHHHHHHHHHUHHUHHHHUHHHHUHHHHHHHHHLH DUDBDLULU DUDBUL HHHHHHUHHHHHHHHHHUHHUHHUHHUHHHHHUHHHHHHHHHHHHHHHHHHL HHHHHHHHUHHHUHHHHHHHHUHHUHHHHH
134. HHUHHHHHHHUHHHHHHHHLH HHHHUHHHHHHUHHHHHHHHHHHHHHHUHHHUHHHHHHHHHHUHHHHHHHHHHLH HHHHUHHLH HHHUHHUHUHHHHHHHHHHUHHUHHHHHHHHHHUHHHUHHUHHHUHUHHHUHHHHL HHHHHHUHHHHHHHHHHHHHUHHHUHHHHHHHHHHHHHHHHUHHHUHHHLH HHHHUHLHHHHHUHHHUHHHHHUHHHHHHHHHHHHHHUHHUHHHHHHHLHHHHHH HHHHUHHHUHHHHHHHHHHHHHUHHUHHHHHHHHHHHHHHHHHHHHL 0 00L HHHUHHUHUHHHHUHHHUHHHHHHHHUHHHUHHHUHHUHHHHHUHHHUHHHHHHHHH HHHHUHHHHHUHHHUHHUHHHUHHHHHUHHHHHUHHHHHHHHHHHHHUHHHHHHLH HHHHHHHHUHHUHHHHUHHHHUHHHHHHHHHHHUHHHHHHHHHHHHHHHUHH HHHUHHHUHHHHHHHHHHHHHUHHHHHHHLH 0 O HHHHUHHHHHHHUHHHUHHUHHHHHHHHHHHHHHUHHHUHHUHHHUHHHHUHHHHH HHHHUHHHUHHHHHHHHHHHHHUHHHHHUHHHHHHHHUHHHUHHUHHHH 90HHHH HHHHUHHHUHHHHHHHHHHHHHUHHHUHHHHHHHHHHHHHHHHHHHHL HHHHUHHHHHUHHUHHHHHHHHHHHHHHHHUHHHHHHHHHHHHHHHHHHL HHHHHHUHHHHHHHHHHHL HHHHUHHHHHUHHHUHHHHHHHHHHHHHHHHUHHHUHHHHHHHHHHHHHHHL HHHHUHHHUHHHHHUHHHHHHHHUHHUHHHHHHHHHHHHHHHHHHHHL HHHHHL HHHHUHHHHHHHUHHHUHHUHHHHHHHHHHHHHHUHHHUHHUHHHHHHHHHHHH HHHHHHH IMJ13292B i A E E E E R 1 A o e S NE EE EEE 1 ME Pu CC 1 LS uS I T RA A A E A AE cana 1 A NR A E E E E 1 CCD TN ON Ck RE E E 2 NC 2 Crystal Cleart o PC aa A ASS iaa 3 eS Aa Ca ear ERREUR 3 EE 4 ME EQUI 1 UTE 5 xb CH C QU OL ACE NE ELI 10 Crystal lear 55099 BI S A A A nde edt t ineo D 11 EO 0 9 7 2a Rus c ES 11 LEE D c aM dn Mi me 12 JE SU cM ace SS 14 a e N 15 52 Initialize Instrument Oui 17 3 Ma e Au E IP PANIER nl 17 A OS 18 Sa C PN a a A 19 DO CS a Drean 20 3 94 Dotc o
135. Sample 45 2img Sample screen img Resolution Resolution Minimum Maximum deg 20 AZ T A 0 Box 0 Rigaku MJ13292B 6 Image per batch Scaling Refinement 10 50 Collect Images Width 0 3 deg Scaling Refinement Width 0 5 deg 2 7 Padding 1 Mosaicity
136. bt ERUcBdJbRMAEPSCSURSTUE 3 Define Gell Planez Best View Selection Select Plane Interactively Best Vi Mer mE select Reflectiong in a Plane est Wiews Best Views lev set cu Set B uu et G 1 Best Plane Selection 4 Over ride second Plane Best Planes second A second B second E zac ro Gompaonent Cell From Planes A 3004 apha 0398 Roti 164 05792 Unreduced B 200428 Beta 80 077 cic po C 1474570 Gamma 96118 Ros 1360008 Z a IN Delete All Planez Gell Reductior Current Cell a Bata io Define Cell Planes Clear Selection Select Plane Interactively Set A Rigaku ge MJ13292B O a
137. e Twinxolve proposed values 4 FWHM pixels Use Twinxolve proposed values Use Twinxolve proposed values Runm Integrate Reflections 6 4 3 9 Laue Check Laue Check Laue Check Laue Check TwinSalve ERE ajx lata to merge All data Use only non averlapped data for twin i Retlection file input Input raw reflection filets dat mill rauw datmil rauw 6 4 3 10 Space Group Check CrystalStructure 104 MJ1329
138. el 2 Property Value Min Max Min 10 Update Selection Delete Excluded EE m T ai elali eum mis Ellie E Edited File File Name Edited ref Write Selected SS Rigaku MJ13292B LOK Select Reflections Property Intensity Interactive Include Only Exclude Ctrl Tf
139. ent TT 5 cyti_twin_acreent tt imd E cti tuvin 7 imag 1 360 1 360 cti tuvin 7 7 img 361 720 361 720 Append spots to current spot list select Screen Glear All Peak threshold icauntz 518 ma 3 00 Average 200 counta hinimum fi 00 00 Background images Spot size pixels Meighbor distances pixels A F Y E E E Close Dave le faults MJ13292B Find Spots 9 1 Background Images S3 ZA pu CET 2 Spot size pixels 1 3 Neighbor distance pixels X Y Z 7 7 3 4 Peak threshold counts Sigma Average counts Minimum 3 2 100 Runm Find Spots 6 4 3 2 Component 1 Index Spots
140. i twin 777 imag 1 360 1 350 c yti tuin img 361 720 361 720 select ll Glear All Integrate we Use Iwingalve proposed values n E All ui DD peo 125 195 50 C Only first twin component FWHM 213 313 1 25 FWHM pixels A li z f J f y 20 Box size pixels E i 2 0 2 0 fo Gloze Dave Dietau ltz 1 Integrate Component All components All Components Component Only first twin component Component 1 1 Only first twin component 103 MJ13292B 2 Use Twinsolve proposed values TwinSolve ER 3 Box size pixels Use Twinxolve proposed values Us
141. l Mount Crystal CCD D Crystal Evaluation Mount Crystal Xexry eo Raxshape Raxvideo Raxshape LIS SP VATI SE Fill Edi Ver Video Coki Cross Raxvideo Raxshape D STOP Raxvideo X T WW MJ13292B A 4 X i im
142. lection File J Glose Save Detaults Merge Reflection Lists Reflection lists 11 dtprofitref 2 dtprofitref dtintegrate ref 2 dtintegrate ref 3 6 1 1 d MJ13292B Sample 7 Import Reflection File 4 Select Reflection File to Import O Select Reflection File ta Import E x Cy mergel t Bl dtfind ref Ex dtprafitrejects ref Ex dtintegrate ref
143. n 7 mg 1 360 Detector ASI Tahitt Distance 05490 0 4230 45 0000 20 0000 Dt 0 7620 Pitch Pall Yaw i HT pan D 3 3660 Direct beam at amp 0 mm A 535n Y 26 4800 Crystal displacement origin mm A pz ari Y fo aen Fi 1 ag Extra Zero Paint Offsets ideg a 0 0980 T 3600 save Changes To New State Discard Changes 110 MJ13292B 7 7 1 Data collection Data collection No 1 No 2 No 3 No 4 7 1 1 AFC8 Mercury lt No 1 gt Rotation Start um Distance 20 X Width Step AXIS Angle Angle Images Screen 35 10 0 0 o 0 95 os wo is ee 35 m 4 o wm ws us 39 lee 35 we o wm os us 39 lt No 2 gt Rotation Start End Num Distance 20 X Width SteD AXIS Angle Angle Images mus s m 9 9 mos os w w edm ss m s o m s pos 39 eam s m e w o Jos es 39 lt No 3 gt Rotation Start l Num Distance 20 Width Step Axis Angle Angle Images CATIA ee s pasas 9 n os os 39 Keim ss asa
144. o 71 ho 52 6 0000 6 0000 pn0no jon 41 po 40 0 0074 0 0000 d Hi Ea a Fotos foa ws fome uos foo a fea eed fed 2 Result 0 0743 0 2470 15 9491 0 3499 201 551 o1 022 Resu 10 7107 10 0000 0 0000 YA test screen 5 00656 00630 03453 01792 02508 02932 fixed fixed fixed ML rest screenffrr Faces Fass po 39 Fonos poo Fas A Um fixed fixed fixed Test mosaicity when refining on images only State Additional areuments ida 65 RefinePrimitiveGell Run Refine Macro Editor Close Save Defaults 1 Macro 2 3 Most Most 3 4 Single Step Refinement 3 5 p US Macro 5 12 Final Refine Cell Final Refine Cell Macro Refine Primitive Cell Final Refine Cell
145. on administrator D Users Add 2 User Settings Name Data Directory User settings geish x Administrators Rigaku 138 MJ13292B 3 Select Directory Add select Directory 2 2 My Computer El AC Ee UR as ON Eai E o iF New Directory New Directory Name LOKI Hep Irecta r y User Settings Data Directory User Settings Eein amp dministratarg a TES Member of Groups Users Administrators
146. r Ta Dea i UE MEE A A A 21 Soo AST soles A ED n nC De Leu Ee E De 21 9 520 INES DAD A AAA c MCN Mc et 22 5 Saver ro Deal ME OMNI ill lt bo 23 SA tan Cristal Evaluation 24 SAL EAT Mne e a E 24 O Tel LAR a O CO O 27 AN ME MA cdta tdt tata 30 EEUU v DU E ASer Uae CE Me RT 37 55 MIDES SS XB SDO S i 37 250 X Bus Iu use TUO nn e e e o o A 40 3 cat mE TES Refine Primitive Cell ati 43 5 5 4 Reduce Cell i 46 5 5 5 Refine Standard Cell eene 47 5 55 07 dE do UD ME e Prede A AE A ET 47 MJ13292B ii 5 6 Strategy Ek 49 A AR AA 52 S VELIE IE A iN M MEME LM M ER EM S 52 S PPP LUE 52 a Ms INN 53 SUM CLI AN T RA O PERO O oO ELLE US 53 E a AAA o EU EI MELLE IE 54 a A MAS OM 60 5 10 Num Absorption Correction kk 62 511 Scale and Absorption nnns 64 SR I RE e o e tn 64 E E UE EIER 67 5 12 tati O 1016 Emal Reme Cell MNO 68 A ID 68 SUD B DTE i i 69 UNE Y UA S A A A T A ONERE 69 A et eet Ut E ME Ut tude e E at 69 ORUM ci sup P ipa TEETH IIO 70 62 Tema nia Tace Index umbo ouo a E i ec etd 73 xd ucc E LL TT TETTE 74 EN An 74 O A a o E 74 E SOS es dl 76 63 4 AN 76 SO ups o e A PA E TI
147. s Index Spots Find Spots Runm Index Spots n E es MJ13292B Main 1 2 3 4 Index Spots 4d TRE Oo dttind ref Elf TE Space group iB Unknown Reflection Index Spots dtfind ref Resolution Resolution Minimum Maximum deg 2 9 A 0 User chooses solution
148. s 9 4 ns os s 39 ee s use m0 o nus os es 39 lt No 4 gt Rotation Start l Num Distance 20 Width Step Axis Angle Angle Images m BC IEIRINCHROR ins ee s fas m os v 39 Kom as p pe m os es 39 ee am sm m os pos 39 wem as Jo asa wo m Jos es 29 Rigaku 111 MJ13292B 7 1 2 AFC10 Saturn D Mo Target lt No 1 gt Screen Collection Collection lt No 2 gt Screen Collection Collection lt No 3 gt Screen Collection Collection Collection lt No 4 gt Screen Collection Collection Collection Collection Rotation Start End Num Distance 20 x Width Step Axis Angle Angle Images as of a o wo ms os o ss Jols o o am wm os os 3 a fs um 9 os os Rotation Start End Num Distance 20 Width Step AXIS Angle Angle Images s Jale o e s m uw s aslslo me es es 3 amp Qs ess a Jos os Rotation Start End Num Distance 20 X Width SteD AXIS Angle Angle Images s stes o ful ss o ol us Cs Jsle o us s es as 3e s qus ous s es es sw Rotation Start End Num Distance 20 i Width Step AXIS Angle Angle Images alslslol ww as fs o a es ss 3e as qus om o es es 3 Rigaku 112 MJ13292B
149. uence increment Image sequence Sequence start Rigaku 101 MJ13292B at e o 200000 AD o Crys tn det dist inm Delehr 26 17 Fann Pixel position Pixel value T Peak intensity p Resolution V2 1 Fiericiby Sigma AA HKL Tunt n ret Spot distance En Resolution Ares Bl Processing Image Display CC 364 Images cyti twincti wiILIT1 ima O o 9 eco O BR K 200 poo g Image mame pti ein ing Image number fi Retlection list ts Predictrer Start angle Fiom Image width ba Exposure tme ee uu Crys ta det dist mm EM Detector za 0 mm Pixel position 3 Pixel valus Peak intenarty Hesolution KA Trilercsily Sigma HEL Spot distance 271 Fesolution rea Lese epote More cpote Display orientation exer ap Preis Indexed twn lceon 1 2 10 Rigaku 102 MJ13292B Component 1 13 E O Component 2
150. ximum amp Bb Min X completeness a ical ibl utamatically accept Dest possible 9 00 lv completeness Close Save Default 1 Search resolution Resolution Minimum Maximum deg 2 9 A T A deg Minimum 6 Maximum 55 A Minimum 6 79 Maximum 0 77 2 Use redundancy Minimum 3 4 MJ13292B Min completeness Completeness 98 Strategy Completeness Automatically accept best possible completeness egg Vues gus Completeness
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