6SYX

Hydrogenase-2 variant R479K - reduced sample exposed to pure oxygen

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-13
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9282
Spacegroup name	P 21 21 21
Unit cell lengths	100.729, 101.332, 170.681
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.133 - 1.300
Rwork	0.147
R-free	0.16270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6en9
RMSD bond length	0.014
RMSD bond angle	1.924
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.133	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.190	1.940
Rmeas	0.210	2.000
Rpim	0.090	0.930
Number of reflections	423495	20494
<I/σ(I)>	8	1.5
Completeness [%]	99.5
Redundancy	10.4
CC(1/2)	0.990	0.776

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	296	100mM Bis-tris pH 6.5, 200 mM MgCl2, 18-21% PEG 3350