6NHD

Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1-methylazetidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-15
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.977
Spacegroup name	P 21 21 21
Unit cell lengths	51.374, 111.227, 163.802
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.014 - 2.100
R-factor	0.2084
Rwork	0.206
R-free	0.26000
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.008
RMSD bond angle	1.178
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	2.190
High resolution limit [Å]	2.100	2.100
Rmerge	0.163	3.749
Rpim	0.080	1.853
Number of reflections	55621	4509
<I/σ(I)>	6.4	0.6
Completeness [%]	99.8	100
Redundancy	4.6	4.5
CC(1/2)	0.998	0.387

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