5JRD

E. coli Hydrogenase-1 variant P508A

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	2015-07-04
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	94.691, 98.589, 185.373
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	92.690 - 1.200
R-factor	0.12171
Rwork	0.121
R-free	0.14052
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdb 5a4m
RMSD bond length	0.019
RMSD bond angle	1.894
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	98.600	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.130
Number of reflections	536585
<I/σ(I)>	7.3	1.6
Completeness [%]	100.0	99.5
Redundancy	7.2	7
CC(1/2)	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	Peg 3350, 50 mM Bis-tris, 200 mM LiSO4, 150 mM NaCl