5OBO

Crystal structure of nitrite bound D97N mutant of three-domain heme-Cu nitrite reductase from Ralstonia pickettii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-01-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	I 21 3
Unit cell lengths	180.690, 180.690, 180.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	90.000 - 1.890
R-factor	0.14796
Rwork	0.147
R-free	0.17538
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ziy
RMSD bond length	0.014
RMSD bond angle	1.799
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.230	1.990
High resolution limit [Å]	1.780	1.890
Rmerge	0.132	0.857
Rpim	0.056	0.424
Number of reflections	77285	13378
<I/σ(I)>	6.7	1.5
Completeness [%]	99.2	99.3
Redundancy	3.4	3.2
CC(1/2)	0.997	0.504

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	20% PEG3350, 0.2M sodium citrate, 20mM Bis-tris-propane-HCl pH7.5