9CVQ

Structure of rat neuronal nitric oxide synthase R349A 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 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2022-09-17
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	48.638, 113.175, 163.242
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.810 - 1.950
R-factor	0.2339
Rwork	0.232
R-free	0.26870
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.162
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]	29.810	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.157	9.162
Rmeas	0.164	9.590
Rpim	0.047	2.797
Total number of observations	388707	25602
Number of reflections	32337	2225
<I/σ(I)>	15.3	0.9
Completeness [%]	97.2
Redundancy	12	11.5
CC(1/2)	0.999	0.499

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	278	20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30uM SDS, 5 mM GSH