5LRY

E coli [NiFe] Hydrogenase Hyd-1 mutant E28D

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	2016-04-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	94.756, 98.746, 185.243
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	92.790 - 1.400
R-factor	0.14708
Rwork	0.146
R-free	0.16294
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdb 4usc
RMSD bond length	0.017
RMSD bond angle	1.665
Data reduction software	DIALS (1.2.0)
Data scaling software	Aimless (0.5.25)
Phasing software	PHASER (2.6.1)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.136	1.453
Number of reflections	337237
<I/σ(I)>	9.5	1.4
Completeness [%]	99.4	99.5
Redundancy	6.4	6.4
CC(1/2)	0.997	0.515

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.1	293	100 mM Tris pH 8.1, 20-24 % PEG 3350 200 mM LiSO4 150 mM NaCl