8AGP

Halogenated product of limonene epoxide turnover by epoxide hydrolase from metagenomic source ch65

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91587
Spacegroup name	P 1 21 1
Unit cell lengths	68.830, 46.110, 93.000
Unit cell angles	90.00, 98.41, 90.00

Refinement procedure

Resolution	51.263 - 1.490
Rwork	0.178
R-free	0.21560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ng7
RMSD bond length	0.010
RMSD bond angle	1.655
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.263	1.520
High resolution limit [Å]	1.490	1.490
Number of reflections	93810	4644
<I/σ(I)>	8.8
Completeness [%]	99.1
Redundancy	3.2
CC(1/2)	0.998	0.366

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		291	Morpheus crystallisation kit condition C1; 40% v/v PEG 500* MME; 20% w/v PEG 20000. The crystal was incubated with 1mM mixture of cis (1R,2S,4R) and trans (1S,2R,4R) isomers of (+)-limonene oxide for 1 hour 20 mins to produce a halogenated product in the active site.