8FGU

Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(difluoromethyl)-6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)pyridin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	59.869, 153.859, 108.933
Unit cell angles	90.00, 90.65, 90.00

Refinement procedure

Resolution	38.948 - 2.000
R-factor	0.205
Rwork	0.203
R-free	0.25150
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5uo8
RMSD bond length	0.008
RMSD bond angle	0.977
Data reduction software	XDS
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]	39.180	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.142	3.643
Rmeas	0.153	3.956
Rpim	0.057	1.521
Total number of observations	914040
Number of reflections	131358	6395
<I/σ(I)>	9.6
Completeness [%]	99.0	98
Redundancy	7	6.5
CC(1/2)	0.998	0.329

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