3LGQ

Structure of the Thioalkalivibrio nitratireducens cytochrome c nitrite reductase in complex with sulfite (modified Tyr-303)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-30
Detector	MAR CCD 165 mm
Wavelength(s)	0.8123
Spacegroup name	P 21 3
Unit cell lengths	195.690, 195.690, 195.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.800 - 1.800
R-factor	0.15134
Rwork	0.150
R-free	0.16750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gm6
RMSD bond length	0.018
RMSD bond angle	1.470
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.800	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.066	0.390
Number of reflections	221170
<I/σ(I)>	15.1	3.1
Completeness [%]	96.6	73.1
Redundancy	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	278	Protein solution (2.5mcl): 10mg/ml TvNiR, 0.05M Tris hydrochloride (pH7.2). Reservoir solution (2.5mcl): 0.2M ammonium acetate, 0.1M tri-sodium citrate dihydrate, 30% v/v 2-methyl-2,4-pentanediol, 0.1M sodium sulfite (pH6.5), VAPOR DIFFUSION, HANGING DROP, temperature 278.0K