3RKH

Structure of the Thioalkalivibrio nitratireducens cytochrome c nitrite reductase in a complex with nitrite (full occupancy)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	KURCHATOV SNC BEAMLINE K4.4
Synchrotron site	KURCHATOV SNC
Beamline	K4.4
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-09
Detector	MAR CCD 165 mm
Spacegroup name	P 21 3
Unit cell lengths	192.800, 192.800, 192.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	100.000 - 1.830
R-factor	0.14239
Rwork	0.141
R-free	0.16196
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ot4
RMSD bond length	0.020
RMSD bond angle	1.700
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	136.330	1.900
High resolution limit [Å]	1.830	1.830
Rmerge	0.120	0.671
Number of reflections	208153
<I/σ(I)>	20	3.9
Completeness [%]	99.8	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		278	Protein solution (2.5 uL): 11.6 mg/mL TvNiR, 0.05 M Tris-HCl, pH 8.0, reservoir solution (2.5 uL): 0.2 M ammonium acetate, 0.1 M citric acid trisodium salt, pH 5.6, 30% MPD, 0.1 M sodium nitrite, VAPOR DIFFUSION, HANGING DROP, temperature 278.0K