3S7W

Structure of the TvNiRb form of Thioalkalivibrio nitratireducens cytochrome c nitrite reductase with an oxidized Gln360 in a complex with hydroxylamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-30
Detector	MAR CCD 165 mm
Wavelength(s)	0.812
Spacegroup name	P 21 3
Unit cell lengths	194.890, 194.890, 194.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.700 - 1.790
R-factor	0.15408
Rwork	0.153
R-free	0.17247
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ot4
RMSD bond length	0.019
RMSD bond angle	1.459
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.700	1.850
High resolution limit [Å]	1.790	1.790
Rmerge	0.071	0.449
Number of reflections	223578
<I/σ(I)>	12.6	2.7
Completeness [%]	97.2	84.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	278	Protein solution (2.5mcl): 10.0 mg/ml TvNiRb, 0.05M Tris-HCl (pH7.2). Reservoir solution (2.5mcl): 1.26M tri-sodium citrate dihydrate, 0.09M HEPES/NaOH, 10% v/v glycerol, 0.1M hydroxylamine., pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 278.0K