9Q4M

Structure of human neuronal nitric oxide synthase R354A/G357D 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 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2023-06-07
Detector	ADSC QUANTUM 315
Wavelength(s)	1.116
Spacegroup name	P 1 21 1
Unit cell lengths	52.194, 165.650, 118.129
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.781 - 2.065
R-factor	0.1867
Rwork	0.184
R-free	0.23330
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.119
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]	49.781	2.100
High resolution limit [Å]	2.065	2.070
Rmerge	0.161	2.054
Rmeas	0.182	2.366
Rpim	0.083	1.149
Number of reflections	121974	5550
<I/σ(I)>	6.5	0.7
Completeness [%]	99.5	91.8
Redundancy	4.6	4
CC(1/2)	0.992	0.405

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	277	8% PEG3350, 35 mM citric acid, 65 mM Bis-Tris-propane, 10% glycerol, 5 mM TCEP