6AUV

Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-Methyl-6-(2-(5-(3-((methylamino)methyl)phenyl)pyridin-3-yl)ethyl)pyridin-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	2016-02-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9794
Spacegroup name	P 21 21 21
Unit cell lengths	52.120, 111.181, 164.173
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.999 - 1.760
R-factor	0.1859
Rwork	0.184
R-free	0.22230
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.007
RMSD bond angle	1.110
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]	55.000	1.800
High resolution limit [Å]	1.760	1.760
Rmerge	0.102	2.807
Rpim	0.047	1.396
Number of reflections	95459	4449
<I/σ(I)>	10.2	0.5
Completeness [%]	99.6	95.4
Redundancy	5.8	4.7
CC(1/2)	0.962	0.471

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