Automating crystallographic structure solution and refinement of protein-ligand complexes
| Autor: | Echols, Nathaniel, Moriarty, Nigel W, Klei, Herbert E, Afonine, Pavel V, Bunkóczi, Gábor, Headd, Jeffrey J, McCoy, Airlie J, Oeffner, Robert D, Read, Randy J, Terwilliger, Thomas C, Adams, Paul D |
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| Přispěvatelé: | Oeffner, Robert [0000-0003-3107-2202], Read, Randy [0000-0001-8273-0047], Apollo - University of Cambridge Repository |
| Rok vydání: | 2014 |
| Předmět: |
Models
Molecular Crystallography Biophysics Thrombin Molecular Proteins Biological Sciences Crystallography X-Ray Ligands HIV Protease Models crystallographic structure solution and refinement Drug Design Physical Sciences Chemical Sciences Factor Xa X-Ray HIV-1 Animals Humans Generic health relevance protein–ligand complexes automation Protein Binding |
| Zdroj: | Echols, N; Moriarty, NW; Klei, HE; Afonine, PV; Bunkóczi, G; Headd, JJ; et al.(2014). Automating crystallographic structure solution and refinement of protein-ligand complexes. Acta Crystallographica Section D: Biological Crystallography, 70(1), 144-154. doi: 10.1107/S139900471302748X. Lawrence Berkeley National Laboratory: Retrieved from: http://www.escholarship.org/uc/item/6m23s65b Acta crystallographica. Section D, Biological crystallography, vol 70, iss Pt 1 |
| Popis: | High-throughput drug-discovery and mechanistic studies often require the determination of multiple related crystal structures that only differ in the bound ligands, point mutations in the protein sequence and minor conformational changes. If performed manually, solution and refinement requires extensive repetition of the same tasks for each structure. To accelerate this process and minimize manual effort, a pipeline encompassing all stages of ligand building and refinement, starting from integrated and scaled diffraction intensities, has been implemented in Phenix. The resulting system is able to successfully solve and refine large collections of structures in parallel without extensive user intervention prior to the final stages of model completion and validation. © 2014 International Union of Crystallography. |
| Databáze: | OpenAIRE |
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