5LMM

Structure of E coli Hydrogenase Hyd-1 mutant E28Q

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	93.981, 97.799, 183.474
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	91.740 - 1.200
R-factor	0.11893
Rwork	0.118
R-free	0.14561
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdb 5a4i
RMSD bond length	0.017
RMSD bond angle	1.785
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.740	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.140	1.964
Number of reflections	511277
<I/σ(I)>	9.1	1.3
Completeness [%]	97.9	95.6
Redundancy	10.9	10.4
CC(1/2)	0.998	0.594

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	100 mM tris pH 8.1 150 mM NaCl 200 mM LiSO4 20-24% PEG 3350