2QVO.xds: Difference between revisions

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Revision as of 22:19, 14 March 2011

1,616 bytes added , 14 March 2011

→‎dataset 2

Kay

Bureaucrats

2,652

edits

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 ===dataset 2===
-This works exactly the same way as dataset 1. The table in CORRECT.LP is
+This works exactly the same way as dataset 1. The geometry refinement is surprisingly bad:
+ REFINED PARAMETERS:  DISTANCE BEAM ORIENTATION CELL AXIS
+ USING   49218 INDEXED SPOTS
+ STANDARD DEVIATION OF SPOT    POSITION (PIXELS)     1.78
+ STANDARD DEVIATION OF SPINDLE POSITION (DEGREES)    0.15
+ CRYSTAL MOSAICITY (DEGREES)     0.218
+ DIRECT BEAM COORDINATES (REC. ANGSTROEM)   0.002198 -0.000174  0.526311
+ DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM    1991.28   2027.42
+ DETECTOR ORIGIN (PIXELS) AT                     1984.09   2027.99
+ CRYSTAL TO DETECTOR DISTANCE (mm)       126.03
+ LAB COORDINATES OF DETECTOR X-AXIS  1.000000  0.000000  0.000000
+ LAB COORDINATES OF DETECTOR Y-AXIS  0.000000  1.000000  0.000000
+ LAB COORDINATES OF ROTATION AXIS  0.999979  0.002580 -0.006016
+ COORDINATES OF UNIT CELL A-AXIS   -31.728    -7.177   -42.595
+ COORDINATES OF UNIT CELL B-AXIS    40.575    13.173   -32.443
+ COORDINATES OF UNIT CELL C-AXIS    11.394   -39.576    -1.819
+ REC. CELL PARAMETERS   0.018658  0.018658  0.024258  90.000  90.000  90.000
+ UNIT CELL PARAMETERS     53.595    53.595    41.224  90.000  90.000  90.000
+ E.S.D. OF CELL PARAMETERS  1.0E-02 1.0E-02 1.7E-02 0.0E+00 0.0E+00 0.0E+00
+ SPACE GROUP NUMBER     75
+with its large "STANDARD DEVIATION OF SPOT POSITION (PIXELS)" which may indicate a slipping crystal, or changing cell parameters due to radiation damage. However no indication of any of this is found in the repeated refinements listed in INTEGRATE.LP, so we do not know what to attribute this problem to!
+The main table in CORRECT.LP is
         NOTE:      Friedel pairs are treated as different reflections.
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   NUMBER OF UNIQUE ACCEPTED REFLECTIONS                13738
-Dataset 2 is definitively better than dataset 1.
+Dataset 2 is definitively better than dataset 1. Note that the number of misfits is more than 2.5% whereas one should expect about 1% (with WFAC1=1).
 ==SHELXC/D/E structure solution==