9CW0

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain bound with 6-(5-((3,3-difluoroazetidin-1-yl)methyl)-2,3-difluorophenyl)-4-methylpyridin-2-amine dihydrochloride

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	116.430, 51.778, 163.126
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.350 - 2.100
R-factor	0.1973
Rwork	0.195
R-free	0.23600
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.097
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.350	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.212	2.072
Rmeas	0.249	2.428
Rpim	0.131	1.356
Number of reflections	144915	5469
<I/σ(I)>	4.1
Completeness [%]	97.2	97.6
Redundancy	3.7	3.7
CC(1/2)	0.972	0.294

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