9CW4

Structure of human endothelial nitric oxide synthase heme domain bound with 6-(3-fluoro-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	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	59.201, 152.998, 108.814
Unit cell angles	90.00, 90.49, 90.00

Refinement procedure

Resolution	38.908 - 2.000
R-factor	0.2262
Rwork	0.223
R-free	0.28360
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.085
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]	38.910	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.203	5.079
Rmeas	0.226	5.693
Rpim	0.098	2.526
Total number of observations	592403	27180
Number of reflections	121391	5847
<I/σ(I)>	4	0.3
Completeness [%]	93.3
Redundancy	4.9	4.6
CC(1/2)	0.988	0.403

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