3GM6

Structure of the Thioalkalivibrio nitratireducens cytochrome c nitrite reductase in complex with phosphate

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	2007-05-30
Detector	MAR CCD 165 mm
Wavelength(s)	0.998
Spacegroup name	P 21 3
Unit cell lengths	196.560, 196.560, 196.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.900 - 1.800
R-factor	0.1593
Rwork	0.159
R-free	0.17200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ot4
RMSD bond length	0.019
RMSD bond angle	1.529
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.900	1.850
High resolution limit [Å]	1.800	1.790
Rmerge	0.096	0.229
Number of reflections	226620
<I/σ(I)>	10	4.9
Completeness [%]	97.8	99.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	278	Protein solution (2.5mcl): 9.3mg/ml TvNiR, 0.1M potassium phosphate (pH7.0). Reservoir solution (2.5mcl): 0.2M ammonium acetate, 0.1M tri-sodium citrate dihydrate, 30% v/v 2-methyl-2,4-pentanediol (pH6.5), VAPOR DIFFUSION, HANGING DROP, temperature 278.0K