6ZA1

Structure of [NiFeSe] hydrogenase G491A variant from Desulfovibrio vulgaris Hildenborough pressurized with Oxygen gas - structure G491A-O2-hd

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	2018-04-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	106.156, 63.415, 110.044
Unit cell angles	90.00, 104.78, 90.00

Refinement procedure

Resolution	50.950 - 1.370
R-factor	0.1441
Rwork	0.143
R-free	0.16300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jsk
RMSD bond length	0.005
RMSD bond angle	1.268
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]	104.400	1.480
High resolution limit [Å]	1.370	1.370
Rmerge	0.052	0.625
Rpim	0.042	0.459
Number of reflections	115312	5766
<I/σ(I)>	9.8	1.5
Completeness [%]	77.8
Redundancy	2.3
CC(1/2)	0.994	0.566

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