6SZD

Hydrogenase-2 variant R479K - hydrogen reduced form

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	2017-07-23
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	99.424, 100.564, 168.658
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	86.375 - 1.500
Rwork	0.152
R-free	0.17310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6en9
RMSD bond length	0.012
RMSD bond angle	1.700
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]	100.500	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.086	1.090
Rmeas	0.110	1.200
Rpim	0.070	0.900
Number of reflections	262942	12636
<I/σ(I)>	8.4	1.1
Completeness [%]	97.8	95.7
Redundancy	4.3	4.3
CC(1/2)	0.997	0.515

Crystallization Conditions

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