5OCF

Crystal structure of nitric oxide bound to three-domain heme-Cu nitrite reductase from Ralstonia pickettii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92819
Spacegroup name	I 21 3
Unit cell lengths	183.180, 183.180, 183.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.780 - 1.800
R-factor	0.14957
Rwork	0.149
R-free	0.16449
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6f1q
RMSD bond length	0.014
RMSD bond angle	1.492
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.000	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.127	1.056
Rpim	0.056	0.512
Number of reflections	93990	13593
<I/σ(I)>	9.7	1.4
Completeness [%]	100.0	99.8
Redundancy	6.1	5.2
CC(1/2)	0.997	0.362

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