6Z8J

Structure of [NiFeSe] hydrogenase from Desulfovibrio vulgaris hildenborough pressurized with Oxygen gas - structure wtO2

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)	0.91840
Spacegroup name	P 1 21 1
Unit cell lengths	74.864, 93.988, 98.612
Unit cell angles	90.00, 93.16, 90.00

Refinement procedure

Resolution	42.410 - 1.090
R-factor	0.1411
Rwork	0.140
R-free	0.16400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jsk
RMSD bond length	0.008
RMSD bond angle	1.085
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]	98.500	1.110
High resolution limit [Å]	1.090	1.090
Rmerge	0.060	0.540
Rpim	0.047	0.423
Number of reflections	354735	17734
<I/σ(I)>	7.4	1.5
Completeness [%]	62.9	15.2
Redundancy	2.2
CC(1/2)	0.998	0.658

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