9OQU

N-hydroxylamine dehydratase (NohD) T98A/K167A mutant crystal structure with heme and N-hydroxylated ornithine (5h soak)

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	2020-11-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 41 21 2
Unit cell lengths	67.813, 67.813, 193.619
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.490 - 1.730
R-factor	0.1901
Rwork	0.188
R-free	0.23290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.014
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]	38.490	1.760
High resolution limit [Å]	1.730	1.730
Rpim	0.021	0.507
Number of reflections	47538	2629
<I/σ(I)>	20.5	1.5
Completeness [%]	98.8
Redundancy	51.7
CC(1/2)	1.000	0.937

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	1.4 M ammonium phosphate dibasic, 0.2 M sodium chloride, 0.1 M imidazole pH 8.0