7UAO

Structure of human endothelial nitric oxide synthase heme domain in complex with (6-(3-(4,4-difluoropiperidin-1-yl)propyl)-4-methylpyridin-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	2022-03-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	59.488, 152.846, 108.741
Unit cell angles	90.00, 90.75, 90.00

Refinement procedure

Resolution	39.062 - 1.900
R-factor	0.2027
Rwork	0.201
R-free	0.24550
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5uo8
RMSD bond length	0.009
RMSD bond angle	1.007
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	REFMAC
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.062	39.050	1.930
High resolution limit [Å]	1.900	10.410	1.900
Rmerge	0.181	0.086	3.738
Rmeas	0.215	0.101	4.446
Rpim	0.114	0.051	2.377
Number of reflections	149709	951	7412
<I/σ(I)>	3.6		0.5
Completeness [%]	98.3	98.3	98.5
Redundancy	3.5	3.7	3.4
CC(1/2)	0.980	0.984	0.361

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