6NGM

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-17
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	51.864, 110.701, 164.584
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.965 - 1.693
R-factor	0.1848
Rwork	0.183
R-free	0.21680
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.006
RMSD bond angle	1.058
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	1.740
High resolution limit [Å]	1.690	1.690
Rmerge	0.128	6.296
Rpim	0.032	2.401
Number of reflections	105625	4132
<I/σ(I)>	9.3
Completeness [%]	98.9	79.3
Redundancy	16.8	7.2
CC(1/2)	0.998	0.356

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