9CVW

Structure of human neuronal nitric oxide synthase R354A/G357D mutant bound with 6-(3-chloro-5-((methylamino)methyl)phenyl)-4-methylpyridin-2-amine dihydrochloride

This is a non-PDB format compatible entry.

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	2022-07-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	52.253, 118.259, 165.182
Unit cell angles	90.00, 90.18, 90.00

Refinement procedure

Resolution	39.155 - 1.870
R-factor	0.1721
Rwork	0.170
R-free	0.20770
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.911
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.420	1.900
High resolution limit [Å]	1.870	1.870
Rmerge	0.165	1.764
Rmeas	0.176	2.009
Rpim	0.059	0.946
Total number of observations	1297779	32460
Number of reflections	164286	7073
<I/σ(I)>	10.4	1.1
Completeness [%]	98.9
Redundancy	7.9	4.6
CC(1/2)	0.997	0.557

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