9MZ3

Structure of human endothelial nitric oxide synthase heme domain bound 2-(2-amino-6-fluoro-4-methylquinolin-7-yl)-5-(2-aminoethyl)phenol

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	PIXEL
Collection date	2024-05-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	59.081, 151.257, 107.982
Unit cell angles	90.00, 90.76, 90.00

Refinement procedure

Resolution	46.556 - 1.950
R-factor	0.2085
Rwork	0.206
R-free	0.24970
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.169
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]	48.784	1.950
High resolution limit [Å]	1.919	1.920
Rmerge	0.266	7.590
Rmeas	0.281	8.242
Rpim	0.090	3.143
Total number of observations		47003
Number of reflections	144113	6737
<I/σ(I)>	5.7	0.6
Completeness [%]	99.7
Redundancy	9.6	7
CC(1/2)	0.994	0.089

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