2OT4

Structure of a hexameric multiheme c nitrite reductase from the extremophile bacterium Thiolkalivibrio nitratireducens

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7A
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7A
Temperature [K]	100
Detector technology	CCD
Detector	MAR CCD 165 mm
Wavelength(s)	0.96, 1.7375
Spacegroup name	P 21 3
Unit cell lengths	193.917, 193.917, 193.917
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.040 - 1.500
R-factor	0.127
Rwork	0.126
R-free	0.14100
Structure solution method	SAD
RMSD bond length	0.019
RMSD bond angle	1.575
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELXS
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.520
High resolution limit [Å]	1.500	1.500
Rmerge	0.036	0.476
Number of reflections	373791
<I/σ(I)>	17.1
Completeness [%]	97.4	98.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	278	The drop contained 5mkl of enzyme solution (14.5 mg/ml) in 0.005 M Tris-borat buffer (pH 8.7) and 5 mkl reservoir solution. The reservoir solution contained 26.3% MPD, 0.175 M ammonium acetate in 0.09 M sodium citrate buffer (pH 5.6), VAPOR DIFFUSION, HANGING DROP, temperature 278K