9CWD

Structure of human endothelial nitric oxide synthase heme domain bound with 6-(5-((dimethylamino)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	2022-09-18
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	59.395, 152.566, 108.310
Unit cell angles	90.00, 90.73, 90.00

Refinement procedure

Resolution	49.520 - 1.920
R-factor	0.2101
Rwork	0.208
R-free	0.25190
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.021
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]	49.520	1.950
High resolution limit [Å]	1.920	1.920
Rmerge	0.128	1.838
Rmeas	0.144	2.068
Rpim	0.066	0.936
Total number of observations	652366	33142
Number of reflections	144080	7090
<I/σ(I)>	6.2	0.7
Completeness [%]	98.4
Redundancy	4.5	4.7
CC(1/2)	0.994	0.380

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