3D1I

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

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
Detector	MAR CCD 165 mm
Spacegroup name	P 21 3
Unit cell lengths	193.412, 193.412, 193.412
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	11.990 - 1.800
R-factor	0.14936
Rwork	0.148
R-free	0.16547
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ot4
RMSD bond length	0.021
RMSD bond angle	1.641
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	13.000	1.820
High resolution limit [Å]	1.800	1.800
Rmerge	0.079	0.600
Number of reflections	228600
<I/σ(I)>	16
Completeness [%]	99.7	98.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	278	The drop contained 5ml of enzyme solution (14.5mg/ml) in 0.005M Tris-borat buffer (PH8.7) and 5ml reservoir solution. The reservoir solution contained 27% PEG400, 0.18M sodium citrate in 0.09M Tris buffer (PH8.5), complex with nitrite ion was obtained by soaking crystal in reservoir solution with 100mM sodium nitrite by 30 minute, VAPOR DIFFUSION, HANGING DROP, temperature 278K