9CVS

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain bound with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine dihydrochloride

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	2021-07-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	52.353, 118.843, 165.112
Unit cell angles	90.00, 90.12, 90.00

Refinement procedure

Resolution	39.280 - 1.800
R-factor	0.1816
Rwork	0.179
R-free	0.22220
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.909
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	REFMAC
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.280	39.280	1.830
High resolution limit [Å]	1.800	9.860	1.800
Rmerge	0.149	0.053	5.049
Rmeas	0.163	0.058	5.580
Rpim	0.065	0.023	2.329
Total number of observations	1139094	7639	48623
Number of reflections	184082	1172	8637
<I/σ(I)>	5.7	20.2	0.2
Completeness [%]	98.8	98.5	94.5
Redundancy	6.2	6.5	5.6
CC(1/2)	0.996	0.997	0.309

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	278	8% PEG3350, 35 mM citric acid, 65 mM Bis-Tris propane, 10% glycerol, 5 mM TCEP