Ensemble refinement of the protein crystal structure of an Arabidopsis thaliana putative steroid sulphotransferase

Center for Eukaryotic Structural Genomics (CESG)

DICARBOXYLIC ACID C3; PROPANEDIOLIC ACID; METHANEDICARBOXYLIC ACID

Ensemble refinement of protein crystal structures: validation and application.

Crystal structure of At2g03760, a putative steroid sulfotransferase from Arabidopsis thaliana

AUTHOR USED THE SF DATA FROM ENTRY 1Q44.

Center for Eukaryotic Structural Genomics

Original refinement based on same data and R-free set.

BIOMOLECULE: 1
THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT
WHICH CONSISTS OF 1 CHAIN(S). AUTHORS STATE THAT THE
BIOLOGICAL UNIT OF THIS PROTEIN IS UNKNOWN.

This PDB entry is a re-refinement using an ensemble model of the previously deposited single-conformer structure 1q44 and the first data set in the deposited structure factor file for 1q44 along with the R-free set defined therein. The coordinates were generated by an automated protocol from an initial model consisting of 16 identical copies of the protein and non-water hetero-atoms assigned fractional occupancies adding up to one, and a single copy of the solvent molecules. Refinement was carried out with all the conformers present simultaneously and with the potential energy terms corresponding to interactions between the different conformers excluded. The helix and sheet records were calculated using coordinates from the first conformer only. The structure visualization program PYMOL is well-suited for directly viewing the ensemble model presented in this PDB file.

Flavonol sulfotransferase-like (E.C.2.8.2.-)

Ensemble Refinement, Refinement Methodology Development, Steroid Sulphotransferase, Apo, Structural Genomics, Protein Structure Initiative, PSI, Center for Eukaryotic Structural Genomics, CESG, TRANSFERASE