5XM6

the overall structure of VrEH2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	P 41 21 2
Unit cell lengths	109.180, 109.180, 236.967
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.532 - 2.501
R-factor	0.1822
Rwork	0.180
R-free	0.22310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cjp
RMSD bond length	0.008
RMSD bond angle	1.119
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CCP4i (6.3.0)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.500	2.500
Rpim	0.031
Number of reflections	50435	4938
<I/σ(I)>	8.25
Completeness [%]	100.0	100
Redundancy	27.9	29.5
CC(1/2)	0.987	0.987

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	285	PEG 20000, PEG500MME, HEPES, Mops, sodium nitrate, ammonium sulfate, disodium hydrogen phosphate.