6NG5

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (R)-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	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	52.410, 122.064, 164.911
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.060 - 1.960
R-factor	0.1786
Rwork	0.177
R-free	0.21630
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ad7
RMSD bond length	0.007
RMSD bond angle	1.013
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	2.020
High resolution limit [Å]	1.960	1.960
Rmerge	0.108	3.857
Rpim	0.043	1.523
Number of reflections	76935	4412
<I/σ(I)>	9.4	1
Completeness [%]	99.8	98.2
Redundancy	7.4	7.3
CC(1/2)	0.995	0.398

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