9CWJ

Structure of human endothelial nitric oxide synthase heme domain bound with 6-(5-((4,4-difluoropiperidin-1-yl)methyl)-2,3-difluorophenyl)-4-methylpyridin-2-amine dihydrochloride

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	2022-09-18
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	58.942, 151.786, 107.919
Unit cell angles	90.00, 90.78, 90.00

Refinement procedure

Resolution	49.210 - 1.900
R-factor	0.1982
Rwork	0.196
R-free	0.23750
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	0.968
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]	49.210	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.140	1.985
Rmeas	0.156	2.231
Rpim	0.069	0.996
Total number of observations	677732	30236
Number of reflections	147478	7174
<I/σ(I)>	6	0.6
Completeness [%]	99.1
Redundancy	4.6	4.2
CC(1/2)	0.996	0.456

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	278	10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP