Hi xds-experts,
I am struggling to get xds running for Rigaku's Saturn94 detector with
2theta offset.
Without 2theta offset, the Saturn92 input file from the xds webpage
works just fine with the following modifications:
NX=2084 NY=2084 QX=0.0451 QY=0.0451 ! modified by JA
ORGX= 1024 ORGY= 1024 !Detector origin (pixels). ORGX=NX/2; ORGY=NY/2
For a 2theta offset I additionally modified the following parameters:
DIRECTION_OF_DETECTOR_X-AXIS=-0.9848 0.0 -0.1736 ! -cos2theta 0 sin2theta
ORGX= 795 ORGY= 1070 !measured in VIEW
Here the question, as the indexing according to IDXREF.LP does not pick
up a good solution. Sometimes it is close, eg. for solutions with a
rather good score two axes ok, one off by several Å, sometimes all cell
constants are just a little off (2-3Å for a 50/50/90 Å cell).
- is the direction of the detector X-axis defined correctly (I also
tried -cos2theta 0 -sin2theta)
- how does one define the origin of the detector?
a) approximate values for the center of the beam from "VIEW" (using
2084, 2084, 2, 0, l or b)
b) the refined beam center values from eg. mosflm, translated into
pixels?
- any other parameters that need to be changed?
- I also tried to use only a few or plenty of images for indexing.
I know there are other programs for processing data, however, there are
good reasons why I'd like to get this data set integrated with xds.
Any ideas would be greatly appreciated!
Cheers
Jan
--
Jan Abendroth
University of Washington
Institute of Biochemistry
1959 NE Pacific Street, K-426
Box 357742
Seattle, WA-98195
phone: +1-206-616-4510
fax: +1-206-685-7002
