5OCB

Crystal structure of nitric oxide 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	180.460, 180.460, 180.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.610 - 1.780
R-factor	0.14416
Rwork	0.144
R-free	0.16150
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ocf
RMSD bond length	0.013
RMSD bond angle	1.548
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.230	1.880
High resolution limit [Å]	1.780	1.780
Rmerge	0.090	0.657
Rpim	0.056	0.424
Number of reflections	91145	13378
<I/σ(I)>	8	1.7
Completeness [%]	98.4	99.4
Redundancy	3.2	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, 20 mM BIS-TRIS-PROPANE-HCL PH7.5