6XMC

Nitric Oxide Synthase from Bacillus subtilis in complex with 7-((3-(2-(6-aminopyridin-2-yl)ethyl)phenoxy)methyl)quinolin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	80
Detector technology	PIXEL
Collection date	2017-12-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 2
Unit cell lengths	80.887, 94.820, 61.924
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.640 - 1.850
R-factor	0.1983
Rwork	0.196
R-free	0.24230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d3j
RMSD bond length	0.015
RMSD bond angle	2.085
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.640	1.916
High resolution limit [Å]	1.850	1.850
Rmerge	0.014	0.298
Rmeas	0.020	0.422
Rpim	0.014	0.298
Number of reflections	41107	4022
<I/σ(I)>	16.62	2.06
Completeness [%]	86.0	70.14
Redundancy	2
CC(1/2)	1.000	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	60 mM BisTris and 40mM citric acid pH 7.6 and 20% vol/vol polyethylene glycol (PEG) 3350, and 1% propanol