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Methods, Problems and Solutions

CCD Control and CCD Processing Software for Crystallography

The CCP14 Homepage is at http://www.ccp14.ac.uk

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The Post to sci.techniques.xtallography and bionet.xtallography

From: l.cranswick@dl.ac.uk (Lachlan Cranswick)
Newsgroups: sci.techniques.xtallography,bionet.xtallography
Subject: Available software to control and collect CCD single crystal data?
Date: Mon, 17 Apr 2000 16:47:35 LOCAL
Organization: CCP14 Project, Daresbury Laboratory, UK


From the recent British Crystallographic Association conference
in Edinburgh, the most commong type of software request that 
stood out the most:

"Is there software in the public domain which will massage
CCD single crystal data (i.e. find the unit cell, index
reflections, determine their intensities)"
(The emphasis was on small molecules but would people be
able to post/pass on relevant links relating to CCD software
for Protein and small molecule work? )

Including: Public Domain software and Commercial software

Thanks in advance (will summarize if get some hits on this),

Lachlan.


======================
Lachlan M. D. Cranswick

Collaborative Computational Project No 14 (CCP14)
    for Single Crystal and Powder Diffraction
Daresbury Laboratory, Warrington, WA4 4AD U.K
Tel: +44-1925-603703  Fax: +44-1925-603124
E-mail: l.cranswick@dl.ac.uk  Ext: 3703  Room C14
                           http://www.ccp14.ac.uk


ADSC/Cornell/Purdue graphical user interface to DPS/Mosflm/CCP4 data processing

  • "The working routines include":
    • DPS indexing - autoindexing of one or more oscillation images, by Ingo Stellar of Michael Rossmann's group at Purdue.
    • mosflm - general program for refinement and integration of images, by Andrew Leslie of the MRC. Also can be used for indexing.
    • postchk - refinement of cell parameters. This program was formerly part of the CCP4 suite; it is no longer supplied with CCP4 but can still be useful for processing macromolecular data.
    • CCP4 routines - the programs sortmtz, scala, and truncate are used for sorting, scaling, merging, and producing the final output. These are the standard versions from CCP4.
    • DPS scaling - an alternative to scala, developed at Purdue.

  • ADSC webpage:
  • http://www.chess.cornell.edu/MacCHESS/processing_gui.html

  • DPS webpage:
  • http://ultdev.chess.cornell.edu/MacCHESS/DPS/

  • Michael G. Rossmann webpage:
  • http://bilbo.bio.purdue.edu/~viruswww/Rossmann_home/
    (Refer: i) Rossmann, M. G., C. G. van Beek. 1999. Data processing. Acta Crystallogr. D55:1631-1640; ii) Bolotovsky, R., I. Steller, M. G. Rossmann. 1998. The use of partial reflections for scaling and averaging X­ray area-detector data. J. Appl. Crystallogr. 31:708-717; and iii) Steller, I., R. Bolotovsky, M. G. Rossmann. 1997. An algorithm for automatic indexing of oscillation images using Fourier analysis. J. Appl. Crystallogr. 30:1036-1040. )

  • Download site: ftp://bridgedec.chess.cornell.edu


d*TREK and CrystalClear by MSC (Molecular Structure Corporation)


DENZO/HKL


Gzwilling - Ralf Muller

JITAX (GPL'd) - by Scott Belmonte

  • Freely available as C source code under the GNU Public Licence

  • "JITAX - Some experimental/example source code for the processing of Bruker SMART CCD Frames (and any other type of CCD Data you define in the code)."
  • Some applications code include:
    • reading and writing Bruker CCD frame files (and writing out PNG format files as well)
    • mask.c - Masking nasty parts of frames to help with indexing and integration.
    • subtract.c - Background subtraction (powder rings and other nasties)
    • jitax.c - Background subtraction with running average options for the "standard frame".
    • (command line options to output to PNG format files with contrast options)

  • Download: [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]

JITAX 77 (GPL'd) - by Scott Belmonte (for Stanley Nyburg)

  • Freely available as Fortran 77 source code under the GNU Public Licence

  • Jitax 77 will perform:
    • read in Photonics Science CCD TIF files and output FLF format files
    • background subtraction from a reference "no sample" frame
    • merging of frames
    • cosmic ray correction (using a minimum function)
    • and dynamically determined (minimum function) background correction (as well as a few other options)

  • Download: [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]

MOSFLM (The program is free to both academics and industry) (Andrew Leslie et al)


PUXTAL (The Purdue University XTAL Programs Library)


"Rapid Data Collection and Structure Solving at the NSLS: A Practical Course in Macromolecular X-Ray Diffraction Measurement,"


XDS (from Wolfgang Kabsch)

  • X-ray Detector Software for processing single-crystal monochromatic diffraction data recorded by the rotation method.
  • XDS is free of charge for non-commercial applications; a license is required for industrial usage (e-mail enquiry to : Wolfgang.Kabsch@mpimf-heidelberg.mpg.de).

    • XDS Homepage: http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/

    • Executables in the package:
      • xdsman - Shell-script that provides the xds manuals.Calling xdsman, the user may select the manual he wants to see.
      • xdstemplate - Shell-script that provides templates for XDS input files in the user's selected data processing directory.
      • xds - Main data processing program for rotation images. A program description is given in file 'xds.man'.
      • xscale - Scaling program for xds-produced data sets. A program description is given in file 'xscale.man'.
      • xdsconv - Converts reflection intensities as generated by xds to amplitudes in a format suitable for CNS and other structure solution program packages. A program description is given in file 'xdsconv.man'.
      • xplan - Program to help planning data collection. A program description is given in file 'xplan.man'.
      • VIEW - Program to look at images (Author W.Gebhard). Type VIEW -h to get a program description.
      • cellparm - Estimates cell constants from a number of XDS-runs. A program description is given in file 'cellparm.man'.
      • xspot - Interactive program to extract strong diffraction spots from file PROFIT.HKL for use in the IDXREF step.
      • 2pck - Converts detector images into files of type CCP4, compressed by J.P.Abraham's algorithm. The converted (and compressed) images are acceptable to xds. A program description is given in file '2pck.man'.

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