9OR1

N-hydroxylamine dehydratase (NohD) H2F/F4P/P5S/R6Y/A59N/R144Y/V96A/D172E/L172Q/D173P/R176V (P1/P2/A1/A2/A3) mutant crystal structure with heme and N-hydroxylated ornithine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 31 2 1
Unit cell lengths	101.904, 101.904, 51.812
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.329 - 1.500
R-factor	0.1633
Rwork	0.163
R-free	0.17790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.864
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.330	1.530
High resolution limit [Å]	1.500	1.500
Rpim	0.029	0.879
Number of reflections	49786	2452
<I/σ(I)>	14.9	0.8
Completeness [%]	100.0
Redundancy	39.4
CC(1/2)	0.999	0.737

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	16% PEG 3350, 0.1 M Bis-Tris pH 6.5