7US8

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(4-(dimethylamino)butyl)-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)	0.9794
Spacegroup name	P 1 21 1
Unit cell lengths	51.810, 118.490, 164.840
Unit cell angles	90.00, 90.21, 90.00

Refinement procedure

Resolution	54.950 - 1.820
R-factor	0.193
Rwork	0.191
R-free	0.23320
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4uh5
Data reduction software	XDS
Data scaling software	Aimless (0.2.8)
Phasing software	REFMAC
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	96.210	96.210	1.850
High resolution limit [Å]	1.820	9.980	1.820
Rmerge	0.132	0.046	2.046
Rmeas	0.150	0.053	2.328
Rpim	0.070	0.025	1.094
Total number of observations	763917	5440	39097
Number of reflections	171613	1133	8590
<I/σ(I)>	5.3	16.3	0.6
Completeness [%]	97.0	99.9	97.4
Redundancy	4.5	4.8	4.6
CC(1/2)	0.979	0.992	0.546

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