3SCE

Structure of the Thioalkalivibrio nitratireducens cytochrome c nitrite reductase with a covalent bond between the CE1 atom of Tyr303 and the CG atom of Gln360 (TvNiRb)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	CCD
Detector	MAR CCD 165 mm
Spacegroup name	P 21 3
Unit cell lengths	193.000, 193.000, 193.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	100.000 - 1.450
R-factor	0.12468
Rwork	0.124
R-free	0.14041
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ot4
RMSD bond length	0.017
RMSD bond angle	1.460
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	136.472	1.600
High resolution limit [Å]	1.450	1.450
Rmerge	0.110	0.544
Number of reflections	464187
<I/σ(I)>	11.1	3.4
Completeness [%]	99.9	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.7	278	Protein solution (2.5 uL): 9.3 mg/mL TvNiRb, 0.1 M potassium phosphate, pH 7.0, Reservoir solution (2.5 uL): 0.2 M tri-sodium citrate dihydrate, 0.1 M Tris hydrochloride, pH8.5, 30% v/v PEG400 , VAPOR DIFFUSION, HANGING DROP, temperature 278.0 K