Friday, October 28, 2005

xtal solving softwares



Lots of xtal solving packages has been developed. Many different algorithms can suitable for all kinds of protein crystals.
I neaten some of importance here and share my experience.

<1>. phasing solving:
  • CCP4
  • (about hundreds of crystal software are here. You can do almost in it from data processing to model drawing, GUI )
  • SOLVE/RESOLVE
  • ( the most popular phase solving software by heavy atom, like Se, Hg and so on, easy to use, command line)
  • SHARP
  • (maximium likely hood algorithm to refine heavy atom and phasing but more suitable for good resolution data, web interface and CCP4 needed)
  • SHELX
  • (SHELX for macromolecules, especially the location of heavy atoms from MAD, SIR and SAD data, command line)
  • Phaser
  • (fast and easy software for molecular replacement, command line or GUI in CCP4)
  • PHENIX
  • (automated X-ray crystal software to determine the strucutre, combined SOLVE/RESOLVE, Phaser, TEXTAL, Hyss and PyMoL, highly recommanded tool for Xray strucutre solving, GUI)

    <2>. model building
  • ARP/wARP
  • (automatic model building tool but need good resolution data, GUI in CCP4)
  • TEXTAL
  • (automatic model building especially backbone building and suitable for low resolution data)
  • O
  • (model building with manually)
  • XtalView
  • (good, common model building tool)

    model draw
    ............to be continuned

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