3FO3

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-11-05
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.843
Spacegroup name	P 21 3
Unit cell lengths	193.790, 193.790, 193.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	12.000 - 1.400
R-factor	0.12663
Rwork	0.126
R-free	0.13946
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ot4
RMSD bond length	0.018
RMSD bond angle	1.558
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	12.000	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.055	0.547
Number of reflections	468027
<I/σ(I)>	33.1	2.7
Completeness [%]	99.7	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.7	278	Protein solution (5mcl): 14.5mg/ml TvNiR, 0.005M Tris borate (pH8.7). Reservoir solution (5mcl): 0.2M tri-sodium citrate dihydrate, 0.1M Tris hydrochloride (pH8.5), 30% v/v PEG400, VAPOR DIFFUSION, HANGING DROP, temperature 278.0K