5Y6Y

The crystal structure of VrEH2 mutant M263N

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 6M
Wavelength(s)	0.9791
Spacegroup name	P 43 21 2
Unit cell lengths	69.769, 69.769, 130.515
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.334 - 1.500
R-factor	0.1763
Rwork	0.175
R-free	0.19770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xmd
RMSD bond length	0.007
RMSD bond angle	1.103
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	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.112	0.702
Rpim		0.274
Number of reflections	52501	2545
<I/σ(I)>	27.3	2.5
Completeness [%]	99.6	98.9
Redundancy	20.3	13.3
CC(1/2)		0.896

Crystallization Conditions

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