9Q51

Structure of human endothelial nitric oxide synthase heme domain bound with 6-((5-(2-(diethylamino)ethyl)-2,3-difluorophenxy)methyl)-4-methylpyridin-2-amine

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	2024-06-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	59.990, 153.180, 108.591
Unit cell angles	90.00, 90.75, 90.00

Refinement procedure

Resolution	47.225 - 1.800
R-factor	0.1919
Rwork	0.190
R-free	0.22830
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	0.976
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]	47.225	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.104	1.622
Rmeas	0.117	1.820
Rpim	0.053	0.811
Number of reflections	178506	8843
<I/σ(I)>	8.3
Completeness [%]	98.8	98.7
Redundancy	4.9	5
CC(1/2)	0.997	0.393

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