9CWK

Structure of human endothelial nitric oxide synthase heme domain bound with 6-(2,3-difluoro-5-(2-(methylamino)ethyl)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 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	61.726, 152.279, 109.179
Unit cell angles	90.00, 90.04, 90.00

Refinement procedure

Resolution	44.365 - 1.900
R-factor	0.1841
Rwork	0.182
R-free	0.21740
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	0.985
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]	47.950	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.134	0.506
Rmeas	0.159	0.620
Rpim	0.085	0.352
Total number of observations	500329	21667
Number of reflections	155555	7498
<I/σ(I)>	4.2	2.3
Completeness [%]	98.5
Redundancy	3.2	2.9
CC(1/2)	0.954	0.567

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