6XK5

Nitric Oxide Synthase from Bacillus subtilis in complex with 7-((3-(((4-(6-aminopyridin-2-yl)butyl)amino)methyl)phenoxy)methyl)quinolin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	80
Detector technology	CCD
Collection date	2017-10-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00
Spacegroup name	P 21 21 2
Unit cell lengths	80.320, 94.990, 61.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.120 - 1.870
R-factor	0.2002
Rwork	0.198
R-free	0.24660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d3j
RMSD bond length	0.013
RMSD bond angle	1.397
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.120	1.937
High resolution limit [Å]	1.870	1.870
Rmerge	0.042	0.322
Rmeas	0.059	0.455
Rpim	0.042	0.322
Number of reflections	37828	3559
<I/σ(I)>	7.53	1.69
Completeness [%]	93.7
Redundancy	1.9
CC(1/2)	0.997	0.911

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