1B6G

HALOALKANE DEHALOGENASE AT PH 5.0 CONTAINING CHLORIDE

Summary for 1B6G

• Entry DOI: 10.2210/pdb1b6g/pdb
• Descriptor: HALOALKANE DEHALOGENASE, SULFATE ION, CHLORIDE ION, ... (5 entities in total)
• Functional Keywords: hydrolase, haloalkane dehalogenase, alpha/beta-hydrolase
• Biological source: Xanthobacter autotrophicus
• Total number of polymer chains: 1
• Total formula weight: 36385.78

Authors

Ridder, I.S.,Rozeboom, H.J.,Dijkstra, B.W. (deposition date: 1999-01-14, release date: 1999-07-13, Last modification date: 2024-12-25)

Primary citation

Ridder, I.S.,Rozeboom, H.J.,Dijkstra, B.W.
Haloalkane dehalogenase from Xanthobacter autotrophicus GJ10 refined at 1.15 A resolution.
Acta Crystallogr.,Sect.D, 55:1273-1290, 1999

PubMed Abstract: Crystals of the 35 kDa protein haloalkane dehalogenase from Xanthobacter autotrophicus GJ10 diffract to 1.15 A resolution at cryogenic temperature using synchrotron radiation. Blocked anisotropic least-squares refinement with SHELXL gave a final conventional R factor of 10.51% for all reflections in the 15-1.15 A resolution range. The estimated r.m.s. errors of the model are 0.026 and 0.038 A for protein atoms and all atoms, respectively. The structure comprises all 310 amino acids, with 28 side chains and two peptide bonds in multiple conformations, two covalently linked Pb atoms, 601 water molecules, seven glycerol molecules, one sulfate ion and two chloride ions. Water molecules accounting for alternative solvent structure are modelled with a fixed occupancy of 0.5. The structure is described in detail and compared with previously reported dehalogenase structures refined at 1.9-2.3 A resolution. An analysis of the protein's geometry and stereochemistry reveals eight mean values of bond lengths and angles which deviate significantly from the Engh & Huber parameters, a wide spread in the main-chain omega torsion angle around its ideal value of 180 (6) degrees and a role for C-HcO interactions in satisfying the hydrogen-bond acceptor capacity of main-chain carbonyl O atoms in the central beta-sheet.

PubMed: 10393294
DOI: 10.1107/S090744499900534X

Experimental method

X-RAY DIFFRACTION (1.15 Å)