9Q4Y

Structure of human endothelial nitric oxide synthase heme domain bound with 6-((2,3-difluoro-5-(2-(methylamino)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	2024-03-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.886
Spacegroup name	P 1 21 1
Unit cell lengths	59.644, 152.953, 108.818
Unit cell angles	90.00, 90.55, 90.00

Refinement procedure

Resolution	39.049 - 2.100
R-factor	0.2389
Rwork	0.236
R-free	0.29330
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.042
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]	39.050	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.139	3.282
Rmeas	0.156	3.689
Rpim	0.068	1.662
Total number of observations	542340
Number of reflections	112399	5674
<I/σ(I)>	5.6
Completeness [%]	99.1	99.8
Redundancy	4.8	4.8
CC(1/2)	0.996	0.326

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