Automating crystallographic structure solution and refinement of protein-ligand complexes.
Acta Crystallogr D Biol Crystallogr
; 70(Pt 1): 144-54, 2014 Jan.
Article
de En
| MEDLINE
| ID: mdl-24419387
ABSTRACT
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.
Mots clés
Texte intégral:
1
Collection:
01-internacional
Base de données:
MEDLINE
Sujet principal:
Protéines
/
Cristallographie aux rayons X
Type d'étude:
Prognostic_studies
Limites:
Animals
/
Humans
Langue:
En
Journal:
Acta Crystallogr D Biol Crystallogr
Année:
2014
Type de document:
Article
Pays d'affiliation:
États-Unis d'Amérique