6QQ2

Crystal structure of nitrite bound Y323F mutant of haem-Cu containing nitrite reductase from Ralstonia pickettii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	I 21 3
Unit cell lengths	180.975, 180.975, 180.975
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.000 - 2.600
R-factor	0.15379
Rwork	0.152
R-free	0.18876
RMSD bond length	0.010
RMSD bond angle	1.740
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.880	2.720
High resolution limit [Å]	2.600	2.600
Rmerge	0.138	0.634
Rpim	0.104	0.496
Number of reflections	27909	3550
<I/σ(I)>	5.5	1.8
Completeness [%]	92.9	97
Redundancy	2.9	2.8
CC(1/2)	0.973	0.548

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	284	0.1M HEPES (pH7.5), 20% PEG 3350, 0.2 M Sodium citrate