6NG7

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-fluoro-5-(2-((2R,4S)-4-fluoro-1-methylpyrrolidin-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	52.190, 121.801, 164.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.060 - 2.000
R-factor	0.1895
Rwork	0.188
R-free	0.22970
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ad7
RMSD bond length	0.007
RMSD bond angle	0.950
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]	83.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.158	3.753
Rpim	0.111	1.988
Number of reflections	71495	4485
<I/σ(I)>	3.7	0.2
Completeness [%]	99.8	99.4
Redundancy	5.4	5.1
CC(1/2)	0.995	0.353

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