3LG1

Structure of the Thioalkalivibrio nitratireducens cytochrome c nitrite reductase reduced by sodium borohydride (in complex with sulfite)

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	2009-06-05
Detector	MAR CCD 165 mm
Wavelength(s)	0.9886
Spacegroup name	P 21 3
Unit cell lengths	192.620, 192.620, 192.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.900 - 1.950
R-factor	0.16178
Rwork	0.161
R-free	0.18260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fo3
RMSD bond length	0.018
RMSD bond angle	1.540
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.900	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.144	0.787
Number of reflections	171512
<I/σ(I)>	12.43	2.85
Completeness [%]	99.7	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.7	278	Protein solution (2.5mcl): 9.3mg/ml TvNiR, 0.1M potassium phosphate (pH7.0). Reservoir solution (2.5mcl): 0.2M tri-sodium citrate dihydrate, 0.1M Tris hydrochloride (pH8.5), 30% v/v PEG 400. Crystals were soaked in 0.08M sodium sulfite, 0.13M sodium borohydride, 0.02M methyl viologen solution for 10min, pH 8.7, VAPOR DIFFUSION, HANGING DROP, temperature 278.0K