6AV3

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-Methyl-6-(2-(5-(3-((methylamino)methyl)phenyl)pyridin-3-yl)ethyl)pyridin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9794
Spacegroup name	P 21 21 21
Unit cell lengths	52.490, 122.247, 163.994
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.871 - 1.950
R-factor	0.2053
Rwork	0.203
R-free	0.25890
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4uh5
RMSD bond length	0.007
RMSD bond angle	1.096
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	2.010
High resolution limit [Å]	1.950	1.950
Rmerge	0.131	4.078
Rpim	0.058	1.855
Number of reflections	77910	4441
<I/σ(I)>	6.8	0.4
Completeness [%]	99.4	97.3
Redundancy	5.9	5.5
CC(1/2)	0.998	0.556

Crystallization Conditions

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