6RUC

THE 3D STRUCTURE OF [NIFESE] HYDROGENASE G491S VARIANT FROM DESULFOVIBRIO VULGARIS HILDENBOROUGH AT 1.20 ANGSTROM RESOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.88560
Spacegroup name	C 1 2 1
Unit cell lengths	105.410, 63.589, 110.705
Unit cell angles	90.00, 104.88, 90.00

Refinement procedure

Resolution	45.733 - 1.199
R-factor	0.1286
Rwork	0.128
R-free	0.14840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jsh
Data reduction software	XDS
Data scaling software	Aimless (0.5.28)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.730	45.730	1.220
High resolution limit [Å]	1.200	6.570	1.200
Rmerge	0.101	0.038	1.325
Rmeas	0.110	0.042	1.460
Rpim	0.042	0.016	0.600
Total number of observations	1414791	9233	50213
Number of reflections	216144	1427	9023
<I/σ(I)>	9.4	39.2	1.2
Completeness [%]	97.9	99.4	83
Redundancy	6.5	6.5	5.6
CC(1/2)	0.999	0.998	0.509

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	20% PEG 1500 (w/v), 0.1 M Tris-HCl pH 7