9Q54

Structure of human endothelial nitric oxide synthase heme domain bound with 6-((2,3-difluoro-5-(2-(3-fluoroazetidin-1-yl)ethyl)phenoxy)methyl)-4-methylpyridin-2-amine

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	2024-02-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	59.918, 153.255, 109.123
Unit cell angles	90.00, 90.69, 90.00

Refinement procedure

Resolution	38.873 - 2.130
R-factor	0.2186
Rwork	0.215
R-free	0.28120
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.258
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.873	2.170
High resolution limit [Å]	2.130	2.130
Rmerge	0.128	1.694
Rmeas	0.148	2.022
Rpim	0.074	1.082
Number of reflections	108134	5122
<I/σ(I)>	4.3
Completeness [%]	98.6	94.6
Redundancy	3.8	3.3
CC(1/2)	0.992	0.310

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP