5O30

Crystal structure of the novel halohydrin dehalogenase HheG

PDB DOI: https://doi.org/10.2210/pdb5O30/pdb

Classification: LYASE
Organism(s): Ilumatobacter coccineus YM16-304
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2017-05-23 Released: 2017-09-13
Deposition Author(s): Diederich, C., Schallmey, A., Blankenfeldt, W.
Funding Organization(s): German Federal Ministry of Economic Affairs and Energy (BMWi) within the AiF-ZIM funding scheme

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.30 ?
R-Value Free: 0.203
R-Value Work: 0.190
R-Value Observed: 0.191

wwPDB Validation 3D Report Full Report

This is version 2.0 of the entry. See complete history.

Literature

HheG, a Halohydrin Dehalogenase with Activity on Cyclic Epoxides

Koopmeiners, J., Diederich, C., Solarczek, J., Voss, H., Meyer, J., Blankenfeldt, W., Schallemy, A.

(2017) ACS Catal

DOI: https://doi.org/10.1021/acscatal.7b01854

Macromolecule Content

Total Structure Weight: 299.37 kDa
Atom Count: 20,263
Modelled Residue Count: 2,572
Deposited Residue Count: 2,820
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Putative oxidoreductase	A, B, C, D, E A, B, C, D, E, F, G, H, I, J	282	Ilumatobacter coccineus YM16-304	Mutation(s): 0 Gene Names: YM304_35350
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
GOL Query on GOL Download Ideal Coordinates CCD File SDF format, chain K [auth A] MOL2 format, chain K [auth A] mmCIF format, chain K [auth A]	K [auth A]	GLYCEROL C₃ H₈ O₃ PEDCQBHIVMGVHV-UHFFFAOYSA-N		Interactions Focus chain K [auth A] Interactions & Density Focus chain K [auth A]
ACT Query on ACT Download Ideal Coordinates CCD File SDF format, chain L [auth B] SDF format, chain M [auth B] MOL2 format, chain L [auth B] MOL2 format, chain M [auth B] mmCIF format, chain L [auth B] mmCIF format, chain M [auth B]	L [auth B], M [auth B]	ACETATE ION C₂ H₃ O₂ QTBSBXVTEAMEQO-UHFFFAOYSA-M		Interactions Focus chain L [auth B] Focus chain M [auth B] Interactions & Density Focus chain L [auth B] Focus chain M [auth B]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.30 ?
R-Value Free: 0.203
R-Value Work: 0.190
R-Value Observed: 0.191
Space Group: P 3₁ 2 1

Unit Cell:

Length ( ? )	Angle ( ? )
a = 194.877	α = 90
b = 194.877	β = 90
c = 195.179	γ = 120

Software Package:

Software Name	Purpose
PHENIX	refinement
XDS	data reduction
Aimless	data scaling
SHELXDE	phasing

Structure Validation

View Full Validation Report

Entry History & Funding Information

Deposition Data

Released Date: 2017-09-13

Deposition Author(s):

Diederich, C.

Schallmey, A.

Blankenfeldt, W.

Funding Organization	Location	Grant Number
German Federal Ministry of Economic Affairs and Energy (BMWi) within the AiF-ZIM funding scheme	Germany	--

Revision History (Full details and data files)

Version 1.0: 2017-09-13
Type: Initial release
Version 1.1: 2018-05-02
Changes: Data collection
Version 2.0: 2024-05-08
Changes: Atomic model, Data collection, Database references

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Help and Resources

5O30

Crystal structure of the novel halohydrin dehalogenase HheG

HheG, a Halohydrin Dehalogenase with Activity on Cyclic Epoxides

Entity ID: 1

Entity Groups

Sequence Annotations

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Experimental Data

Structure Validation

Deposition Data

Revision History (Full details and data files)