7US7

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(4-(dimethylamino)but-1-yn-1-yl)-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	2022-03-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	52.377, 117.775, 165.297
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.140 - 1.930
R-factor	0.1773
Rwork	0.175
R-free	0.21440
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4uh5
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	REFMAC
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.140	39.260	1.960
High resolution limit [Å]	1.930	10.570	1.930
Rmerge	0.098	0.039	1.496
Rmeas	0.111	0.044	1.696
Rpim	0.051	0.019	0.787
Total number of observations		4578	33518
Number of reflections	148558	942	7332
<I/σ(I)>	8.5	27.4	1
Completeness [%]	98.9	98.2	99.2
Redundancy	4.6	4.9	4.6
CC(1/2)	0.994	0.997	0.563

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