5LA3

[FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant E279A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-04-16
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.8726
Spacegroup name	P 1 21 1
Unit cell lengths	90.480, 73.580, 103.810
Unit cell angles	90.00, 96.29, 90.00

Refinement procedure

Resolution	48.457 - 2.290
R-factor	0.1687
Rwork	0.166
R-free	0.21270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xdc
RMSD bond length	0.004
RMSD bond angle	0.715
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.460	48.460	2.350
High resolution limit [Å]	2.290	10.240	2.290
Rmerge	0.175	0.049	0.825
Number of reflections	60779
<I/σ(I)>	8.18	25.62	2.06
Completeness [%]	99.1	96.9	98.8
Redundancy	4.9
CC(1/2)	0.989

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	24% PEG 4000, 0.4 M MgCl2,0.1 M MES, 16 % glycerol