11YV

Structure of Bacillus subtilis Nitric Oxide Synthase 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 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0004
Spacegroup name	P 21 21 2
Unit cell lengths	81.174, 94.657, 62.966
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.040 - 1.860
R-factor	0.1633
Rwork	0.163
R-free	0.19610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.884
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.18_3845: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.330	1.720
High resolution limit [Å]	1.690	1.690
Number of reflections	55003	2768
<I/σ(I)>	11.7
Completeness [%]	99.9	100
Redundancy	7.1
CC(1/2)	0.999	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	60 mM Bis-Tris methane/40 mM citric acid pH 7.6, 20% (v/v) PEG 3350, 1.9% (v/v) 1-propanol