Links to Crystallographic Web Sites

Crystallography Equipment

Crystallography Software

Data Processing, Structure Solution, and Refinement

  • AUSPEX Crystallographic data pathology analysis.
  • ARP/wARP Crystallographic model building and structure refinement.
  • Babel A program to convert a number of coordinates file formats
  • CCP4 CCP4 - Macromolecular Crystallography
  • CNS CNSsolve - Crystallography & NMR System
  • Crystals single crystal X-ray structure refinement and analysis
  • HIC-Up Hetero-compound Information Centre - Uppsala
  • HKL HKL package (Denzo, XDisplayF and Scalepack)
  • MOSFLM A program for integrating single crystal diffraction data
  • Oscail 9 Windows software for crystallography and molecular modeling
  • PMB A wrapper for CNS refinement & MORE!!!
  • PHENIX A complete structure refinement package: SOLVE/RESOLVE/TEXTAL/refine ...
  • Powder Diffraction Tools: Fit2D : Dioptas : pyFAI : GSAS-II : FormagiX : Apex4$ : XRD2DScan$ : CrysAlis Pro$ :
  • PRODRG Create ligand topology files
  • RAPPER Ensemble of models refinement.
  • SHARP Experimental phasing of macromolecular crystal structures
  • SHELX MAD/SIRAS and high resolution refinement.
  • SnB A Direct-Methods Procedure for Determining Crystal Structures
  • Solve Automated crystallographic structure solution for MIR and MAD
  • TLSMD TLS Motion Determination
  • Xtal System of Crystallographic Programs
  • XtalView Crystallographic software package for fitting electron density maps and solving structures by MIR and MAD
  • LAFIRE Automatic Model building

Molecular Graphics Interface

  • BobScript Robert Esnouf's extensions to MolScript version 1.4
  • Chimera UCSF Molecular Modeling
  • COOT Model Building GUI (LISP Guide)
  • Dino Visualizing Structural Biology
  • Grasp Graphical Representation and Analysis of Structural Properties
  • MIfit The modern XFIT program for model building.
  • MolMol MOLecule analysis and MOLecule display
  • MolScript The Official Web Site
  • O WWW server Model-building etc.
  • Platon A Multipurpose Crystallographic Tool
  • PyMOL Molecular Graphics System
  • RasMol Molecular Visualization
  • Raster3D Tools for generating high quality raster images of proteins or other molecules.
  • SPOCK A Full-Featured Molecular Graphics Program
  • SURFNET Visualizing molecular surfaces, cavities and intermolecular interactions
  • Swiss-PdbViewer A user friendly protein viewer for analysis and graphics
  • VMD Visual Molecular Dynamics

Structure Analysis

  • 3DNA Analyzing and rebuilding 3-dimensional nucleic acid structures
  • MOLPROBITY Analyzing protein structures

Frequently Asked Questions

  • Software Lists for Crystallography

    • SINCRIS IUCr - Full Software List
    • PDB Software for structure determination and analysis
    • USF Uppsala Software Factory (Gerard J. Kleywegt)

    Software Lists for Chemistry

    Crystallization - Chemicals
    • BMCD Biological Macromolecule Crystallization Database
    • BDP / Xtalbase OpenEye's Biological Macromolecule Crystallization Database
    • Crystool Computing of a high efficiency screening protocol for crystals
    • Hampton Hampton Research
    • Millipore Tools, technologies and services for bioscience
    • Molecular Dimensions Products for biomolecular structure research
    • SIGMA-ALDRICH Sigma, Aldrich, Fluka, SUPELCO, ...

    Molecular Biology Resources
    • CMS MBR CCMS Molecular Biology Resource
    • DOCK Blaster Web-based DOCK interface
    • ENTREZ Life Science Search Engine
    • NCBI National Center for Biotechnology Information
    • WIKI Biology Encyclopedia
    • SER Surface Entropy Reduction
    • 3D-Jigsaw

    Computational Biology
    • HEX Hex is an interactive protein docking and molecular superposition program
    • DOCK Blaster Web-based DOCK interface
    • VINA AutoDock AutoDock Vina is a new open-source program for drug discovery, molecular docking and virtual screening, offering multi-core capability, high performance and enhanced accuracy and ease of use.

    Synchrotron Facilities
    • Anomalous Scattering of Elements (Merritt)
    • ALS Advanced Light Source (Berkeley, CAL)
    • ALS-BCSB Berkeley Center for Structural Biology
    • APS Advanced Photon Source (Chicago, IL)
    • BIOSYNC Structural Biology Synchrotron Users Organization
    • CAMD PX1 Synchrotron Beamline (Baton Rouge, LA)
    • CHESS Cornell High Energy Synchrotron Source
    • ESRF European Synchrotron Radiation Facility
    • NSLS National Synchrotron Light Source (Brookhaven, NY)
    • SSRL Stanford Synchrotron Light Source (Menlo Park,CA)

    Data Bases
    • 3D EM 3-Dimensional Electron Microscopy
    • UBDB Aspherical Atom (University of Buffalo) Data Bank
    • CCDC Cambridge Crystallographic Data Centre
    • EM Data Bank Electron Microscopy Data Bank
    • Genbank Nucleotide Sequence Search
    • HAD Heavy Atom Databank
    • Ligand Depot Ligand PDB and CIF data (Rutgers)
    • MDB Metalloprotein Data Base and Browser
    • Tanna Metal Ion Coordination Database
    • NDB Nucleic Acid Database
    • PDB Protein Data Bank
    • PMP Protein Model Portal - Theoretical Models
    • PDBsum Summaries and structural analyses of PDB data files
    • PubMed Advanced MEDLINE Search
    • WebElements The periodic table on the WWW
    • X-ray Anomalous Scattering An introductory tutorial to anomalous scattering and a general tool for experiments based on anomalous scattering
    • ZINC A free database of commercially-available compounds for virtual screening

    Journals {MML} {ILLiad}

    IUCr's Crystallography World Wide
    • IUCr's CWW The IUCr's Crystallography World Wide
    • WDC The IUCr's World Database of Crystallographers


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