3TTB

Structure of the Thioalkalivibrio paradoxus cytochrome c nitrite reductase 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	2010-05-28
Detector	MAR CCD 165 mm
Wavelength(s)	0.9779
Spacegroup name	P 21 3
Unit cell lengths	190.990, 190.990, 190.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.990 - 2.000
R-factor	0.13505
Rwork	0.134
R-free	0.15298
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sxq
RMSD bond length	0.019
RMSD bond angle	1.699
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.000	2.200
High resolution limit [Å]	2.000	2.000
Rmerge	0.122	0.633
Number of reflections	155516
<I/σ(I)>	16.53	3.94
Completeness [%]	100.0	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	278	Protein solution (2.5mcl): 10mg/ml TvPaR, 0.05M Tris-HCl, pH8.0. Reservoir solution (2.5mcl): 0.02M cobalt chloride, 0.1M MES (pH 6.5), 1.8 M ammonium sulfate. The crystal was soaked in 0.05M sodium dithionite for 5 days, VAPOR DIFFUSION, HANGING DROP, temperature 278.0K