9Q53

Structure of human endothelial nitric oxide synthase heme domain bound with 6-((2,3-difluoro-5-(2-(piperidin-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	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2023-12-19
Detector	ADSC QUANTUM 315
Wavelength(s)	0.976
Spacegroup name	P 1 21 1
Unit cell lengths	59.989, 153.665, 109.188
Unit cell angles	90.00, 90.63, 90.00

Refinement procedure

Resolution	47.282 - 1.880
R-factor	0.2131
Rwork	0.211
R-free	0.25320
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	0.982
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]	47.282	1.910
High resolution limit [Å]	1.880	1.880
Rmerge	0.106	2.431
Rmeas	0.119	2.765
Rpim	0.052	1.294
Number of reflections	155077	6703
<I/σ(I)>	6.9
Completeness [%]	97.0	85.4
Redundancy	4.9	4
CC(1/2)	0.997	0.400

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