6NGP

Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-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	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-28
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	51.846, 111.494, 164.542
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.215 - 1.976
R-factor	0.2023
Rwork	0.200
R-free	0.24840
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.008
RMSD bond angle	0.986
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX ((1.11.1-2575_1496: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	2.050
High resolution limit [Å]	1.976	1.980
Rmerge	0.167	5.757
Rpim	0.041	1.429
Number of reflections	67726	4349
<I/σ(I)>	13
Completeness [%]	99.8	96.9
Redundancy	17.5	16.5
CC(1/2)	0.999	0.660

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