3UU9

Structure of the free TvNiRb form of Thioalkalivibrio nitratireducens cytochrome c nitrite reductase

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	2010-06-17
Detector	MAR CCD 165 mm
Wavelength(s)	0.978
Spacegroup name	P 21 3
Unit cell lengths	191.387, 191.387, 191.387
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	100.000 - 2.200
R-factor	0.15796
Rwork	0.157
R-free	0.18433
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lgq
RMSD bond length	0.017
RMSD bond angle	1.596
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	135.331	2.500
High resolution limit [Å]	2.200	2.200
Rmerge	0.139	0.616
Number of reflections	117676
<I/σ(I)>	9.9	2.8
Completeness [%]	99.8	99.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.7	278	2.5 uL protein solution (11.6 mg/mL TvNiR in 0.02 M sodium tetraborate, 0.05 M Tris-HCl, pH 8.0) + 2.5 uL reservoir solution (0.2 M trisodium citrate, 0.1 M Tris-HCl, pH 8.5, 30% v/v PEG400, 0.1 M hydroxylamine), VAPOR DIFFUSION, HANGING DROP, temperature 278.0K