3C8Y

1.39 Angstrom crystal structure of Fe-only hydrogenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-3
Synchrotron site	SSRL
Beamline	BL9-3
Temperature [K]	100
Detector technology	CCD
Collection date	1999-08-01
Detector	ADSC QUANTUM 4
Wavelength(s)	0.95364
Spacegroup name	P 42 21 2
Unit cell lengths	110.750, 110.750, 103.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.390
Rwork	0.132
R-free	0.19400
Structure solution method	AB INITIO
Starting model (for MR)	1feh
RMSD bond length	0.011
RMSD bond angle	0.029
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	SHELX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.900	1.450
High resolution limit [Å]	1.390	1.390
Number of reflections	121060
<I/σ(I)>	12.6	2.5
Completeness [%]	93.5
Redundancy	5.1	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	capillary diffusion	4.6	298	25% PEG 4000, 0.1M Sodium acetate (pH 4.6),0.1M Sodium sulfate, capillary diffusion, temperature 298K