6Z8O

Structure of [NiFeSe] hydrogenase G491A variant from Desulfovibrio vulgaris Hildenborough pressurized with Krypton gas - structure G491A-Kr

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-27
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 1 21 1
Unit cell lengths	63.716, 97.022, 121.318
Unit cell angles	90.00, 104.66, 90.00

Refinement procedure

Resolution	39.120 - 2.200
R-factor	0.2282
Rwork	0.226
R-free	0.27470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jsk
RMSD bond length	0.004
RMSD bond angle	0.930
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.900	2.560
High resolution limit [Å]	2.200	2.200
Rmerge	0.093	0.668
Rpim	0.053	0.404
Number of reflections	33895	1695
<I/σ(I)>	9.3	1.8
Completeness [%]	49.1	7.5
Redundancy	4	3.6
CC(1/2)	0.998	0.684

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	293	20% PEG 1500 (w/v) and 0.1 mM Tris-HCl pH 7.6