9CW8

Structure of human endothelial nitric oxide synthase heme domain bound with 3-(6-amino-4-methylpyridin-2-yl)-5-((methylamino)methyl)benzonitrile dihydrochloride

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	2023-03-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	59.239, 152.039, 107.732
Unit cell angles	90.00, 90.57, 90.00

Refinement procedure

Resolution	46.730 - 1.920
R-factor	0.1952
Rwork	0.193
R-free	0.23200
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.980
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]	46.730	1.950
High resolution limit [Å]	1.920	1.920
Rmerge	0.081	1.314
Rmeas	0.098	1.614
Rpim	0.054	0.922
Total number of observations	461309	19995
Number of reflections	142999	6924
<I/σ(I)>	7.1	0.9
Completeness [%]	98.8
Redundancy	3.2	2.9
CC(1/2)	0.995	0.334

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