6XCX

Nitric Oxide Synthase from Bacillus subtilis in complex with N2-((3-((2-aminoquinolin-7-yl)methoxy)phenoxy)methyl)pyridine-2,6-diamine

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	2018-04-28
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 21 21 2
Unit cell lengths	80.670, 94.980, 61.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.654 - 2.252
R-factor	0.182594767975
Rwork	0.179
R-free	0.22029
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d3j
RMSD bond length	0.005
RMSD bond angle	0.878
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.654	2.333
High resolution limit [Å]	2.252	2.252
Rmerge	0.020	0.094
Number of reflections	23116	2196
<I/σ(I)>	14.94	5.36
Completeness [%]	99.6	97.34
Redundancy	2	2
CC(1/2)	0.999	0.987

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