3OWM

Structure of the Thioalkalivibrio nitratireducens cytochrome c nitrite reductase in a complex with hydroxylamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	CCD
Collection date	2004-11-05
Detector	MAR CCD 165 mm
Wavelength(s)	0.81
Spacegroup name	P 21 3
Unit cell lengths	192.529, 192.529, 192.529
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	12.000 - 1.650
R-factor	0.13999
Rwork	0.139
R-free	0.15372
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ot4
RMSD bond length	0.019
RMSD bond angle	1.567
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	12.000	1.670
High resolution limit [Å]	1.650	1.650
Rmerge	0.058	0.453
Number of reflections	281694
<I/σ(I)>	40	3.8
Completeness [%]	99.9	99.9
Redundancy	5.8	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.7	278	Protein solution (5mcl): 14.5mg/ml TvNiR, 0.05M Tris borate (pH8.7). Reservoir solution (5mcl): 0.2M tri-sodium citrate dihydrate, 0.1M Tris hydrochloride (pH8.5), 30% v/v PEG 400. Crystal was soaked in 0.1M hydroxylamine solution for 30min., VAPOR DIFFUSION, HANGING DROP, temperature 278.0K