Crystallography software

Crystallography software available at MacCHESS

HKL2000 and HKL (xdisp/denzo/scalepack)

Availability

HKL2000 and HKL (xdisp/denzo/scalepack), a graphical interface to Denzo, XdisplayF, Scalepack, and associated routines, is available, through a collaborative arrangement with HKL Research, on all the MacCHESS computers. All detectors in use on MacCHESS beamlines are supported. Type HKL2000 to start the program.

The mccview front-end program is available for convenient startup and logging of denzo and xdisp. Type mccview to start up the Java interface.

Experimenters from academic and non-commercial institutions may use the HKL programs for data evaluation and processing, while collecting data at the beamline. Users, holding a non-profit HKL license, can obtain, from HKL Research, Inc., the program upgrade to Version 1.96.6 to process data collected at CHESS.

Users, who do not have a permanent HKL license, can obtain free of charge a temporary license from HKL Research, Inc. to (re)process data collected at CHESS.

Users from commercial and for-profit institutions must have an appropriate commercial HKL license to use the program for data evaluation and processing, both when collecting data at the beamline and when processing data at home. The license can be obtained from HKL Research, Inc.

Manual

A few copies of the HKL Manual are on hand at CHESS. An on-line version is also available.

HKL2000 Site Definition Files

Available files:

-type "hkl2000" to start data processing

 

DPS processing programs

XDS

XDS

To run XDS create a new directory, change to it, place the XDS.INP there and edit it according to your project

-type "xds_doc" for help and input file

Interactive DPS/Mosflm/CCP4 Data Processing Suite

Interactive DPS/Mosflm/CCP4 Data Processing Suite

User interface to be used to process images from variety of area detectors

-type "imosflm" to process a set of data for an initial run

CCP4 suite documentation

CCP4 suite documentation

For interface to CCP4 programs & file display

-type "CCP4i"

Laue processing software

Laue processing software

Download updated Daresbury suite

For help in processing Laue data, contact Marian Szebeny

Phenix

Shake-and-Bake

Shake-and-Bake

Find heavy atom positions using SAD data

-type "SnB" or "BnP" to start up the Java interface

ARP/wARP Documentation

 

ARP/wARP Documentation

 

ARP/wARP is a software suite for improvement and objective interpretation of crystallographic electron density maps and automatic construction and refinement of macromolecular models

CNSsolve

CNSsolve

Multiple programs for structure solution and refinement

-type "cns_web" for Web interface (runs ocally), including tutorial as well as tools for use

-type "cns_solve" to run the program itself

FSEARCH (CCP4)

FSEARCH (CCP4)

Perform upto 6 dimensional molecular (envelope) replacement search

ABS (CCP4)

ABS (CCP4)

Determine the absolute configuration (hand) of the heavy atom substructure and calculate an FOM

 

O: A Package for Protein Crystallography

O: A Package for Protein Crystallography

Map and molecule display, model building

-type "start_o" and accept all the default answers

coot

coot

Model building and refinement tool

-type "coot"

pymol

pymol

Fancy graphics: movies, rendering, and so much more...,

-type "pymol"

Sharp

Sharp (on guideline only)