8FGJ

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-4-methoxypyridin-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	2021-06-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	52.170, 121.407, 164.651
Unit cell angles	90.00, 90.04, 90.00

Refinement procedure

Resolution	39.566 - 2.150
R-factor	0.2008
Rwork	0.198
R-free	0.26090
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7ts7
RMSD bond length	0.009
RMSD bond angle	1.028
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.570	2.190
High resolution limit [Å]	2.150	2.150
Rmerge	0.124	2.909
Rmeas	0.140	3.274
Rpim	0.064	1.473
Total number of observations	506986
Number of reflections	109389	5490
<I/σ(I)>	7.3
Completeness [%]	98.3	99
Redundancy	4.6	4.7
CC(1/2)	0.997	0.407

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	8% PEG3350 35mM citric acid 65mM Bis-Tris-Propane 10% glycerol 5mM TCEP