9CVV

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain bound with 6-(3-fluoro-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	2022-03-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	52.482, 118.103, 165.125
Unit cell angles	90.00, 90.05, 90.00

Refinement procedure

Resolution	38.969 - 2.000
R-factor	0.1861
Rwork	0.184
R-free	0.23110
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.915
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]	39.370	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.229	4.178
Rmeas	0.245	4.760
Rpim	0.086	2.234
Total number of observations	1047170	28083
Number of reflections	133861	6265
<I/σ(I)>	6	0.5
Completeness [%]	98.6
Redundancy	7.8	4.5
CC(1/2)	0.992	0.297

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