9CW9

Structure of human endothelial nitric oxide synthase heme domain bound with 6-(2,3-difluoro-5-((methylamino)methyl)phenyl)-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	2022-12-17
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	59.264, 152.693, 108.712
Unit cell angles	90.00, 90.59, 90.00

Refinement procedure

Resolution	49.440 - 2.120
R-factor	0.2169
Rwork	0.215
R-free	0.25630
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.004
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]	49.440	2.160
High resolution limit [Å]	2.120	2.120
Rmerge	0.277	1.884
Rmeas	0.294	2.109
Rpim	0.096	0.933
Total number of observations	980227	26227
Number of reflections	108982	5319
<I/σ(I)>	5.6	0.9
Completeness [%]	99.8
Redundancy	9	4.9
CC(1/2)	0.991	0.339

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