3MMO

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	CCD
Collection date	2004-11-05
Detector	MAR CCD 165 mm
Wavelength(s)	0.81
Spacegroup name	P 21 3
Unit cell lengths	194.560, 194.560, 194.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	11.980 - 1.550
R-factor	0.14878
Rwork	0.148
R-free	0.16175
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ot4
RMSD bond length	0.020
RMSD bond angle	1.609
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	12.000	1.570
High resolution limit [Å]	1.550	1.550
Rmerge	0.047	0.421
Number of reflections	350257
<I/σ(I)>	40.1	3.9
Completeness [%]	99.9	100
Redundancy	4.9	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.7	278	Protein solution (5mcl): 14.5mg/ml TvNiR, 0.05M Tris borate (pH8.7). Reservoir solution (5mcl): 0.2M tri-sodium citrate dihydrate, 0.1M Tris hydrochloride (pH8.5), 30% v/v PEG 400. Crystal was soaked in 0.1M KCN for 1h, VAPOR DIFFUSION, HANGING DROP, temperature 278.0K