5JSK

The 3D structure of [NiFeSe] hydrogenase from Desulfovibrio vulgaris Hildenborough in the reduced state at 0.95 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-11-28
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.7514
Spacegroup name	C 1 2 1
Unit cell lengths	106.280, 62.770, 110.860
Unit cell angles	90.00, 105.11, 90.00

Refinement procedure

Resolution	45.476 - 0.950
R-factor	0.1109
Rwork	0.110
R-free	0.12020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wpn
RMSD bond length	0.007
RMSD bond angle	1.132
Data reduction software	XDS (March 30, 2013)
Data scaling software	XDS (March 30, 2013)
Phasing software	PHASER (2.5.2)
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.500	0.970
High resolution limit [Å]	0.950	0.950
Rmerge	0.063	1.430
Number of reflections	440915
<I/σ(I)>	22.3	1.6
Completeness [%]	100.0	99.9
Redundancy	13	11.5
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	20% PEG 1500 (w/v) and 0.1 mM Tris-HCl pH 7.6 under anaerobic conditions. The crystallization drops were first prepared inside a Coy anaerobic chamber (95% N2, 5% H2), and then placed inside an anaerobic Genbox (Biomerieux).