6NGJ

Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(3-(methylamino)prop-1-yn-1-yl)phenethyl)-4-methylpyridin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-26
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	52.346, 112.065, 165.542
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.316 - 1.756
R-factor	0.184
Rwork	0.182
R-free	0.21720
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.096
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.800
High resolution limit [Å]	1.750	1.750
Rmerge	0.064	3.004
Rpim	0.029	1.423
Number of reflections	97669	4423
<I/σ(I)>	10.8	0.6
Completeness [%]	99.3	92.6
Redundancy	5.9	5.3
CC(1/2)	0.998	0.527

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30uM SDS, 5 mM GSH