9FUK

CRYSTAL STRUCTURE OF NITRIC OXIDE-TREATED Q262N 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)	0.97625
Spacegroup name	H 3
Unit cell lengths	128.069, 128.069, 86.352
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.740 - 1.090
Rwork	0.107
R-free	0.12230
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.775
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]	37.740	1.160
High resolution limit [Å]	1.090	1.140
Rmerge	0.046	0.907
Rmeas	0.055	1.143
Rpim	0.030	0.684
Total number of observations		14739
Number of reflections	216270	7916
<I/σ(I)>	9.2	0.9
Completeness [%]	87.2
Redundancy	2.5	1.9
CC(1/2)	0.999	0.374

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% PEG 3350