Chapter

Chapter 25.1 Survey of programs for crystal structure determination and analysis of macromolecules

Crystallography of biological macromolecules

First Online Edition (2006)

Part 25. Macromolecular crystallography programs

  1. J. Ding1,
  2. E. Arnold2

Published Online: 1 JAN 2006

DOI: 10.1107/97809553602060000723

International Tables for Crystallography

International Tables for Crystallography

How to Cite

Ding, J. and Arnold, E. 2006. Survey of programs for crystal structure determination and analysis of macromolecules. International Tables for Crystallography. F:25:25.1:685–694.

Author Information

  1. 1

    Biomolecular Crystallography Laboratory, CABM & Rutgers University, 679 Hoes Lane, Piscataway, NJ 08854‐5638, USA, and Institute of Biochemistry and Cell Biology, Chinese Academy of Sciences, Yue‐Yang Road, Shanghai 200 031, People’s Republic of China

  2. 2

    Biomolecular Crystallography Laboratory, CABM & Rutgers University, 679 Hoes Lane, Piscataway, NJ 08854‐5638, USA

Publication History

  1. Published Online: 1 JAN 2006

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Abstract

This chapter presents a survey of the computational software used most frequently by protein X‐ray crystallographers in the structure determination of proteins and nucleic acids. The program summaries are grouped into the following categories: multipurpose crystallographic program systems; data collection and processing; phase determination and structure solution; structure refinement; phase improvement and density‐map modification; graphics and model building; structure analysis and verification; and structure presentation.

Keywords:

  • AMBER;
  • AMoRe;
  • ARP/wARP;
  • BIOMOL;
  • BLANC;
  • BUSTER;
  • CCP4;
  • CHARMM;
  • CNS;
  • Crystallography & NMR System;
  • DM/DMMULTI;
  • DPS;
  • DSSP;
  • FINDNCS;
  • FRODO;
  • GLRF;
  • GRASP;
  • HBPLUS;
  • HEAVY;
  • HKL;
  • Insight II;
  • LIGPLOT;
  • LOCSCL;
  • MADSYS;
  • MAIN;
  • MLPHARE;
  • MOLMOL;
  • MOSFLM;
  • MSMS;
  • MULTAN88;
  • MidasPlus;
  • Modeller;
  • MolScript;
  • Molecular Surface;
  • NACCESS;
  • NAOMI;
  • NUCPLOT;
  • O;
  • ORTEP;
  • PASS;
  • PHASES;
  • PROCHECK;
  • PROLSQ;
  • PROSA;
  • PROTEIN;
  • PUXTAL;
  • ProFit;
  • QUANTA;
  • RAVE;
  • REFMAC;
  • RSRef;
  • RasMol;
  • Raster3D;
  • Ribbons;
  • SARF;
  • SCALA;
  • SETOR;
  • SHARP;
  • SHELX97;
  • SIR97;
  • SOLOMON;
  • SQUASH;
  • SQUID;
  • STAMP;
  • STRATEGY;
  • SURFNET;
  • SYBYL;
  • Shake‐and‐Bake;
  • Solve;
  • TNT;
  • Turbo FRODO;
  • USF;
  • VMD;
  • WHAT CHECK;
  • WHAT IF;
  • X‐PLOR;
  • Xtal;
  • XtalView;
  • Collaborative Computational Project, Number 4;
  • computer programs;
  • data collection;
  • data processing;
  • density modification;
  • displaying structures;
  • hydrogen bonding;
  • model building;
  • molecular graphics;
  • phase improvement;
  • phasing;
  • refinement;
  • structure analysis;
  • structure determination;
  • structure representation;
  • structure solution