8FGN

Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)pyridin-2-amine

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	2020-02-24
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	59.330, 151.580, 107.850
Unit cell angles	90.00, 91.09, 90.00

Refinement procedure

Resolution	75.790 - 2.200
R-factor	0.1882
Rwork	0.186
R-free	0.23560
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5uo8
RMSD bond length	0.008
RMSD bond angle	1.012
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.790	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.155	1.469
Rmeas	0.183	1.725
Rpim	0.096	0.899
Total number of observations	340575	16553
Number of reflections	96389	4718
<I/σ(I)>	5.9	1.3
Completeness [%]	100.0
Redundancy	3.5	3.5
CC(1/2)	0.987	0.301

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