This page has example data, updates and other information. It will be updated periodically so look here for changes to information in the book. If any of the URL's from the book go out of date you can look here for updated ones.
Babel is a program designed to interconvert a number of file formats currently used in molecular modeling. The program is available for Unix (AIX, Ultrix, SUN-OS, Convex, SGI, Cray, Linux), MS-DOS and on Mac's running at least System 7.0.
The CCP4 Program Suite is an integrated set of programs for protein crystallography that includes a large number of very useful tools.
The HKL suite is a package of programs intended for the analysis of X-ray diffraction data collected from single crystals.
MolScript is a program for displaying molecular 3D structures, such as proteins, in both schematic and detailed representations.
Source of SHELX-97 software. The site contains tips and FAQs for running using SHELX as well as instructions for installation.
SnB is a computer program based on Shake-and-Bake, a direct-methods procedure for determining crystal structures.
Raster3D is a set of tools for generating high quality raster images of proteins or other molecules.
XPLOR is a widely used refinement program. CNS (Crystallography & NMR System) is a package for phasing b MAD and MIR and refining structures with torsion refinement and maximum likelyhood targets.
Programs for heavy atom phasing and improving phases based on Bricogne's algorithms.
Automated crystallographic structure solution for MIR and MAD.
XtalView is the software featured in this book and is available for free download to academics and non-profits.
The kinemage and MAGE molecular viewer home site; where packing is importiant and real time interaction is real. Several interesting JAVA versions of kinemage are illustrated here.
SCULPT
An interactive graphics program that lets you design molecules by pulling
on them in real time.
A program for drawing publication quality pictures of protein structures as a smooth ribbon with space-filling and ball-and-stick representations, dot and triangular surfaces, density map contours, and text
O is a general purpose macromolecular modelling environment. The program is aimed at scientists with a need to model, build and display macromolecules.
Checks the stereochemical quality of a protein structure, producing a number of PostScript plots analysing its overall and residue-by-residue geometry.
WHAT IF is a versatile protein structure analysis program that can be used for mutant prediction, structure verification, molecular graphics, etc.
MidasPlus is an advanced molecular modeling system developed by the Computer Graphics Laboratory (CGL) at the University of California, San Francisco.
The PROTEIN program system is an integrated collection of crystallographic programs designed for the structure analysis of macromolecules.
The Data Processing Suit (DPS) will be a complete package for data processing of crystallographic area detector data.
MAIN is an interactively driven computer program dealing with computational parts of macromolecular crystallography.
Automated map fitting and model building.
Bill Furey's phasing and density modification package.
The MOSFLM suite of programs is designed to facilitate the processing of monochromatic X-ray diffraction rotation data.
REPLACE is a suite of programs for molecular replacement calculations. It currently consists of two major programs, GLRF for rotation function calculations and TF for translation function calculations.
Linux Information for Crystallography
Methods, problems and solutions for LINUX provided by CCP14 and lists of LINUX-ready crystallography programs.
The Purdue University XTAL Programs Library (PUXTAL) was developed as part of the macromolecular structure research effort. Since the 1960s, a series of crystallographic computing techniques have been developed at Purdue, and many of the Xtal programs have been extensively used in laboratories around the world.
Databases
The Prosthetic groups and Metal Ions in Protein Active Sites Database
Useful Information
mmCIF
Kevin Cowtan's Book of Fourier
Merohedral Crystal
Twinning Server
HEAVY-ATOM
DATABANK
Enrico's heavy
atom page
Bart's
heavy atom info page
Tom's
heavy atom page
Hampton Research company home page and crystallization resources and information.
Biological Macromolecule Crystallization Database
and the NASA Archive for Protein Crystal Growth Data (version 2.00)
X-ray equipment vendors
Mad phasing with XtalView example. Download the data mad_example.tar.Z
and follow these instructions.
How to view in stereo