Bruker data: Difference between revisions
No edit summary |
No edit summary |
||
| (3 intermediate revisions by one other user not shown) | |||
| Line 2: | Line 2: | ||
== SFRM files == | == SFRM files == | ||
Bruker instruments save frames in SFRM file format. | |||
XDS correctly reads these files. Data from CCD detectors, however, need to be "unwarped"; unwarping can be done within the Bruker software called Proteum2. See also [[ccp4com:Bruker_software|Bruker software]]. Data from more recent detectors, in particular all Photon detectors, do not need to unwarped and can be processed directly with XDS. | |||
For such files, [https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=CCP4BB;ce43e97e.1907 Tim Grüne] provides the program <code>sfrmtools</code> at [https://homepage.univie.ac.at/tim.gruene/research/programs/conv/sfrmtools/]. It extracts parameters relevant for data processing with XDS from the header. The output should be saved in a file - only three more keyword/parameter lines are required for a minimal XDS.INP, namely e.g. | For such files, [https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=CCP4BB;ce43e97e.1907 Tim Grüne] provides the program <code>sfrmtools</code> at [https://homepage.univie.ac.at/tim.gruene/research/programs/conv/sfrmtools/]. It extracts parameters relevant for data processing with XDS from the header. The output should be saved in a file - only three more keyword/parameter lines are required for a minimal XDS.INP, namely e.g. | ||
| Line 9: | Line 10: | ||
INCIDENT_BEAM_DIRECTION=0 0 1 | INCIDENT_BEAM_DIRECTION=0 0 1 | ||
Additional ones can of course be used to modify the operation of XDS, e.g. | Additional ones can of course be used to modify the operation of XDS, e.g. | ||
JOB= CORRECT | JOB= XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT | ||
INCLUDE_RESOLUTION_RANGE=50 | INCLUDE_RESOLUTION_RANGE=50 1 | ||
TRUSTED_REGION=0 1.4142 | |||
! UNTRUSTED_QUADRILATERAL= <8 numbers, easily specified using XDSGUI> | |||
... | ... | ||
Latest revision as of 09:53, 29 January 2020
SFRM files
Bruker instruments save frames in SFRM file format. XDS correctly reads these files. Data from CCD detectors, however, need to be "unwarped"; unwarping can be done within the Bruker software called Proteum2. See also Bruker software. Data from more recent detectors, in particular all Photon detectors, do not need to unwarped and can be processed directly with XDS.
For such files, Tim Grüne provides the program sfrmtools at [1]. It extracts parameters relevant for data processing with XDS from the header. The output should be saved in a file - only three more keyword/parameter lines are required for a minimal XDS.INP, namely e.g.
NAME_TEMPLATE_OF_DATA_FRAMES=/my/data/name_????.sfrm OVERLOAD=1000000 INCIDENT_BEAM_DIRECTION=0 0 1
Additional ones can of course be used to modify the operation of XDS, e.g.
JOB= XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT INCLUDE_RESOLUTION_RANGE=50 1 TRUSTED_REGION=0 1.4142 ! UNTRUSTED_QUADRILATERAL= <8 numbers, easily specified using XDSGUI> ...
CBF files
New detector types (optionally?) write CBF files, which XDS natively reads. generate_XDS.INP generates XDS.INP for CBF data written by the PHOTON II detector.