6NG6

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-04-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	52.118, 121.389, 164.168
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.888 - 2.044
R-factor	0.1869
Rwork	0.185
R-free	0.22960
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ad7
RMSD bond length	0.007
RMSD bond angle	0.981
Data reduction software	MOSFLM
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	2.120
High resolution limit [Å]	2.044	2.040
Rmerge	0.200	1.893
Rpim	0.063	0.667
Number of reflections	65325	4344
<I/σ(I)>	6	0.9
Completeness [%]	98.3	93.2
Redundancy	10.4	8.6
CC(1/2)	0.990	0.259

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