6Z8M

Structure of [NiFeSe] hydrogenase G491S variant from Desulfovibrio vulgaris Hildenborough pressurized with Oxygen gas - structure G491S-O2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	C 1 2 1
Unit cell lengths	105.993, 62.639, 110.532
Unit cell angles	90.00, 105.21, 90.00

Refinement procedure

Resolution	53.330 - 1.020
R-factor	0.135
Rwork	0.134
R-free	0.15090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jsk
RMSD bond length	0.007
RMSD bond angle	1.064
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.330	1.040
High resolution limit [Å]	1.020	1.020
Rmerge	0.058	1.098
Rpim	0.040	0.781
Number of reflections	331872	16250
<I/σ(I)>	7.6	0.7
Completeness [%]	94.6	93
Redundancy	2.7	2.7
CC(1/2)	0.998	0.349

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