4U9I

High Resolution Structure Of The Ni-R State Of [Nife]Hydrogenase From Desulufovibrio Vulgaris Miyazaki F

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-09-25
Detector	RAYONIX MX225HE
Wavelength(s)	0.91841
Spacegroup name	P 21 21 21
Unit cell lengths	63.850, 99.690, 122.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.200 - 1.060
R-factor	0.111
Rwork	0.110
R-free	0.13180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wui
RMSD bond length	0.014
RMSD bond angle	1.510
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1388))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.200	1.090
High resolution limit [Å]	1.060	1.060
Rmerge	0.040	0.646
Number of reflections	648452
<I/σ(I)>	12	1.3
Completeness [%]	94.8	78.1
Redundancy	2.7	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		283	MPD