4L3Y

Nitrite complex of TvNiR, high dose data set (NO complex)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 3
Unit cell lengths	194.980, 194.980, 194.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.080 - 1.950
R-factor	0.15203
Rwork	0.151
R-free	0.17011
RMSD bond length	0.017
RMSD bond angle	2.575
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.080	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.123	0.683
Number of reflections	178187
<I/σ(I)>	7.8	2.3
Completeness [%]	99.5	99

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	278	Protein solution (2.5mcl): 10.0 mg/ml TvNiR, 0.05M Tris-HCl, pH7.2. Reservoir solution (2.5mcl): 1.26M tri-sodium citrate dihydrate, 0.09M HEPES/NaOH, 10% v/v glycerol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 278.0K