9Q4U

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 6-((2,3-difluoro-5-(2-(3-fluoroazetidin-1-yl)ethyl)phenoxy)methyl)-4-methylpyridin-2-amine

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	2023-12-18
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	48.772, 113.671, 163.034
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.620 - 1.922
R-factor	0.2179
Rwork	0.215
R-free	0.27220
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.089
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]	46.620	1.970
High resolution limit [Å]	1.920	1.920
Rmerge	0.061	1.562
Rmeas	0.066	1.976
Rpim	0.025	1.184
Total number of observations	211400
Number of reflections	33557	1302
<I/σ(I)>	17.1
Completeness [%]	95.6	56.6
Redundancy	6.3	1.9
CC(1/2)	0.999	0.475

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30uM SDS, 5 mM GSH