5Y5D

The crystal structure of VrEH2 mutant M263W

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9791
Spacegroup name	P 43 21 2
Unit cell lengths	70.475, 70.475, 129.021
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.422 - 1.850
R-factor	0.2067
Rwork	0.205
R-free	0.23590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xm6
RMSD bond length	0.008
RMSD bond angle	1.095
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.091	0.866
Number of reflections	28594	28594
<I/σ(I)>	38.444	2.5
Completeness [%]	99.7	96
Redundancy	24.5	21.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	285	PEG3350, Tris-HCL, Ethylene glycol.