9Q55

Structure of human endothelial nitric oxide synthase heme domain bound with 6-((2,3-difluoro-5-(2-(4-fluoropiperidin-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 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2023-12-18
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	59.538, 151.891, 108.160
Unit cell angles	90.00, 90.76, 90.00

Refinement procedure

Resolution	49.574 - 2.100
R-factor	0.1869
Rwork	0.185
R-free	0.22920
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.076
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]	49.574	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.183	3.731
Rmeas	0.205	4.370
Rpim	0.091	2.215
Number of reflections	109784	4647
<I/σ(I)>	7
Completeness [%]	98.2	83.5
Redundancy	4.8	3.4
CC(1/2)	0.992	0.129

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