5YB5

The complex crystal structure of VrEH2 mutant M263N with SNO

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	2017-06-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9791
Spacegroup name	P 43 21 2
Unit cell lengths	70.297, 70.297, 121.295
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.920 - 1.903
R-factor	0.1956
Rwork	0.193
R-free	0.25240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xmd
RMSD bond length	0.009
RMSD bond angle	1.178
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	1.930
High resolution limit [Å]	1.900	1.900
Number of reflections	24144
<I/σ(I)>	14.494	2.16
Completeness [%]	98.1	97.2
Redundancy	16	16.3
CC(1/2)		0.666

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	285	PEG 3350, Tris-HCL, ethylene glycol