8FGR

Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(2-aminoethyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine

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	2021-10-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	58.783, 150.897, 107.428
Unit cell angles	90.00, 90.60, 90.00

Refinement procedure

Resolution	48.604 - 1.980
R-factor	0.2105
Rwork	0.208
R-free	0.26260
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5uo8
RMSD bond length	0.008
RMSD bond angle	1.020
Data reduction software	XDS
Data scaling software	Aimless (0.2.8)
Phasing software	REFMAC
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.990	2.010
High resolution limit [Å]	1.980	1.980
Rmerge	0.166	2.438
Rmeas	0.186	2.725
Rpim	0.083	1.201
Number of reflections	129833	6425
<I/σ(I)>	4.6
Completeness [%]	100.0	100
Redundancy	4.6	4.7
CC(1/2)	0.993	0.395

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