6NHC

Structure of human neuronal nitric oxide synthase R354A/G357D mutant 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 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	52.177, 122.346, 164.677
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.740 - 2.160
R-factor	0.1871
Rwork	0.185
R-free	0.23690
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ad7
RMSD bond length	0.008
RMSD bond angle	1.159
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	2.250
High resolution limit [Å]	2.160	2.160
Rmerge	0.115	3.261
Rpim	0.045	1.241
Number of reflections	57159	4347
<I/σ(I)>	12.3	0.8
Completeness [%]	99.5	98.9
Redundancy	7.4	7.7
CC(1/2)	0.999	0.391

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	277	8% PEG3350, 35 mM citric acid, 65 mM Bis-Tris propane, 10% glycerol, 5 mM TCEP