6XK6

Nitric Oxide Synthase from Bacillus subtilis in complex with 7-((3-(((2-(pyridin-2-yl)ethyl)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	80.160, 94.330, 61.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.530 - 1.840
R-factor	0.2028
Rwork	0.201
R-free	0.23260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d3j
RMSD bond length	0.014
RMSD bond angle	1.422
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]	37.530	1.906
High resolution limit [Å]	1.840	1.840
Rmerge	0.040	0.373
Rmeas	0.056	0.528
Rpim	0.040	0.373
Number of reflections	41333	4082
<I/σ(I)>	8.26	1.24
Completeness [%]	99.3
Redundancy	2
CC(1/2)	0.992	0.809

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