3USE

Crystal Structure of E. coli hydrogenase-1 in its as-isolated form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.94645
Spacegroup name	P 21 21 21
Unit cell lengths	93.930, 97.790, 183.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.820 - 1.670
R-factor	0.1222
Rwork	0.120
R-free	0.16840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yqw
RMSD bond length	0.011
RMSD bond angle	1.239
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.740
High resolution limit [Å]	1.670	30.000	1.670
Rmerge	0.062		0.380
Number of reflections	194962	38	43425
<I/σ(I)>	11.78		2.46
Completeness [%]	98.3	60.3	98.9
Redundancy	1.905

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	298	PEG4000, LiSO4, DTT, DMM, pH 8.5, vapor diffusion, temperature 298K