SOLVE / RESOLVE
SOLVE:Automated crystallographic structure solution for MIR, SAD, and MAD
RESOLVE: Statistical density modification, local pattern matching, automated model-building, and prime-and-switch minimum bias phasing
Tom Terwilliger, Los Alamos National Laboratory
Last updated 30-Dec-2003 (version 2.06)
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References for SOLVE and RESOLVE
SOLVE: Terwilliger, T.C. and J. Berendzen. (1999) "Automated MAD and MIR structure solution". Acta Crystallographica D55, 849-861.
RESOLVE: Terwilliger, T. C. (2000) "Maximum likelihood density modification," Acta Cryst. D56, 965-972.
RESOLVE model-building: Terwilliger, T.C. (2002) "Automated main-chain model-building by template-matching and iterative fragment extension." Acta Cryst . D59, 34-44.
(for full list see SOLVE references and RESOLVE references)
SOLVE/RESOLVE electron-density map and auto-built atomic model for initiation factor 5a at a resolution of 2.1A. Multiwavelength diffraction data courtesy of Tom Peat; refinement with Garib Murshudov's refmac5; graphics drawn with Alwyn Jones' O
Features of version 2.06 of SOLVE / RESOLVE
- New standard procedures: The best way to use SOLVE/RESOLVE now on SAD/MAD/MIR data is: (1) edit and run one of the standard SOLVE scripts, (2) edit and run the RESOLVE_BUILD script, which does pattern-matching, the new fragment identification procedure, density modification, and iterative autobuilding. With fast model-building, the whole process takes only a few hours for a small protein and overnight to a few days for a moderate-sized one.
- Evaluate your final model automatically: The RESOLVE_BUILD script will automatically calculate a prime-and-switch composite omit map at the very end of model-building and evaluate the model and give you a report on how well your model fits the map. You can also use this script to evaluate a model you built yourself.
- Local pattern matching: RESOLVE_PATTERN can identify local patterns in your map and use them to improve your phases. Local pattern matching can make a big difference if your map is of moderate quality. This is automatically carried out using the new RESOLVE_BUILD script.
- Fragment identification: RESOLVE can identify the presence of fragments of structure (helices, strands) in your map and use them to improve your phases. Like local pattern matching, this can make a big difference if your map is of moderate quality. This is also automatically carried out using the new RESOLVE_BUILD script.
- Superquick model-building: RESOLVE now can build your model at a rate of up to 1 residue every 2-3 seconds if you have a good map ("superquick_build"). Even the more thorough standard model-building in RESOLVE is now 3 times faster than earlier versions.
- Swap-space needs for SOLVE/RESOLVE: For the standard versions, 1 GB or more of swap space is recommended (700 MB minimum). On linux machines you can now run resolve_huge, and even go as high as "isizeit = 36" if you have 4 GB of swap space.
- Coming soon: The PHENIX project (www.phenix-online.org) is a large collaborative project for developing a comprehensive and integrated platform for determing macromolecular structures. The PHENIX software uses graphical tools to let you choose your structure determination pathway from pre-packaged modules. The PHENIX software will take care of all the SOLVE/RESOLVE scripts and let you run SOLVE/RESOLVE from an easy-to-use GUI.
- You can give SOLVE and RESOLVE all your MAD/SAD data and it will decide at what resolution the signal-to-noise is high enough to use for phasing.
- SOLVE carries out all the steps of macromolecular structure determination from scaling data to calculation of an electron density map, automatically.
- RESOLVE uses statistical density modification (previously called maximum-likelihood density modification) to improve electron density maps
- Prime-and-switch phasing in RESOLVE removes model bias from model-phased maps. See some amazing prime-and-switch examples!
- RESOLVE automatically identifies NCS in heavy-atom sites and applies it for you.
- Version 2.06 contains all of earlier SOLVE and RESOLVE versions. Now you download SOLVE and RESOLVE both at once.
- Your version 2 license is good for all versions 2.xx of SOLVE/RESOLVE. No need for new access codes.
|How do I get SOLVE and RESOLVE?
|Do you have a SOLVE license?
||You can download SOLVE and RESOLVE upgrades at any time, once you have your version 2 license, there are no more forms to fill out. (Version 1 users need a new license.)
|Do you need a SOLVE license?
||You need to fill out the license form; you can get a free 45-day license to try it out.