3UQY

H2-reduced structure of E. coli hydrogenase-1

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	2011-09-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00407
Spacegroup name	P 21 21 21
Unit cell lengths	93.710, 97.400, 183.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.470
R-factor	0.1243
Rwork	0.122
R-free	0.16000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	structure of as-isolated hydrogenase-1 refined at 1.67 Angstroem resolution
RMSD bond length	0.010
RMSD bond angle	1.223
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.5.0109)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.570	100.000	1.500
High resolution limit [Å]	1.470	30.000	1.470
Rmerge	0.069		0.373
Number of reflections	283897	38	32160
<I/σ(I)>	10.35		2.79
Completeness [%]	99.0	60.3	98.9
Redundancy	2.647

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	PEG4000, LiSO4, DTT, DMM, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K