9FUI

CRYSTAL STRUCTURE OF NITRIC OXIDE TREATED F295L MUTANT OF THREE-DOMAIN HEME-CU NITRITE REDUCTASE FROM RALSTONIA PICKETTII

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.86999
Spacegroup name	H 3
Unit cell lengths	128.275, 128.275, 86.348
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.057 - 1.170
Rwork	0.105
R-free	0.12740
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.804
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.057	1.190
High resolution limit [Å]	1.170	1.170
Rmerge	0.063	0.853
Rmeas	0.070	1.043
Rpim	0.032	0.588
Number of reflections	173732	6454
<I/σ(I)>	10.3	1
Completeness [%]	97.2	73.2
Redundancy	4.7	2.8
CC(1/2)	0.999	0.504

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.7	277	100 mM bis-tris propane pH 7.7, 200 mM sodium citrate, and 22% PEG3350