9Q4J

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain bound with 6-((5-(2-(azetidin-1-yl)ethyl)-2,3-difluorophenxy)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 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	51.911, 118.610, 164.141
Unit cell angles	90.00, 90.06, 90.00

Refinement procedure

Resolution	49.479 - 2.200
R-factor	0.2108
Rwork	0.207
R-free	0.27330
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.131
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]	49.480	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.176	3.683
Rmeas	0.202	4.204
Rpim	0.096	1.997
Total number of observations	413441
Number of reflections	99841	4962
<I/σ(I)>	5.3
Completeness [%]	99.1	99.4
Redundancy	4.1	4.2
CC(1/2)	0.992	0.571

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