9CWI

Structure of human endothelial nitric oxide synthase 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	2022-10-17
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	59.431, 152.819, 108.317
Unit cell angles	90.00, 90.76, 90.00

Refinement procedure

Resolution	49.070 - 1.730
R-factor	0.1954
Rwork	0.194
R-free	0.22220
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.159
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]	49.070	1.760
High resolution limit [Å]	1.730	1.730
Rmerge	0.080	2.122
Rmeas	0.090	2.424
Rpim	0.041	1.150
Total number of observations	927245	38177
Number of reflections	197817	9145
<I/σ(I)>	10.4	0.6
Completeness [%]	98.6
Redundancy	4.7	4.2
CC(1/2)	0.998	0.322

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	278	10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP