6XK4

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	80
Detector technology	CCD
Collection date	2017-08-06
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00
Spacegroup name	P 21 21 2
Unit cell lengths	80.490, 95.050, 62.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.060 - 2.130
R-factor	0.2115
Rwork	0.209
R-free	0.24620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d3j
RMSD bond length	0.004
RMSD bond angle	0.916
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]	37.060	2.206
High resolution limit [Å]	2.130	2.130
Rmerge	0.049	0.380
Rmeas	0.069	0.537
Rpim	0.049
Number of reflections	27561	2689
<I/σ(I)>	7.51	1.69
Completeness [%]	99.8
Redundancy	2
CC(1/2)	0.997	0.822

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