6XK3

Nitric Oxide Synthase from Bacillus subtilis in complex with 7-((3-(((pyridin-2-ylmethyl)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	2017-07-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00
Spacegroup name	P 21 21 2
Unit cell lengths	81.220, 95.800, 62.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.020 - 1.950
R-factor	0.1809
Rwork	0.179
R-free	0.20890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d3j
RMSD bond length	0.020
RMSD bond angle	1.706
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]	38.020	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.036	0.275
Rmeas	0.050	0.389
Rpim	0.036	0.275
Number of reflections	36086	3566
<I/σ(I)>	8.35	1.89
Completeness [%]	99.2
Redundancy	2
CC(1/2)	0.997	0.922

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