7TSN

Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl)-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	2021-10-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9845
Spacegroup name	P 1 21 1
Unit cell lengths	58.784, 151.035, 107.412
Unit cell angles	90.00, 90.66, 90.00

Refinement procedure

Resolution	49.024 - 2.080
R-factor	0.2165
Rwork	0.214
R-free	0.26240
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5uo8
RMSD bond length	0.010
RMSD bond angle	1.190
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]	49.024	2.120
High resolution limit [Å]	2.080	2.080
Rmerge	0.178	2.523
Rmeas	0.213	3.040
Rpim	0.117	1.676
Total number of observations		16564
Number of reflections	111868	5417
<I/σ(I)>	4.3	0.7
Completeness [%]	99.8	97.7
Redundancy	3.2	3.1
CC(1/2)	0.984	0.290

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