6NHF

Structure of human endothelial nitric oxide synthase heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1-methylazetidin-2-yl)ethyl)phenethyl)-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	2018-11-08
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	59.336, 152.557, 108.524
Unit cell angles	90.00, 90.70, 90.00

Refinement procedure

Resolution	49.497 - 1.830
R-factor	0.1846
Rwork	0.183
R-free	0.21870
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4dip
RMSD bond length	0.008
RMSD bond angle	1.119
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX (1.11.1-2575_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	1.880
High resolution limit [Å]	1.830	1.830
Rmerge	0.115	2.321
Rpim	0.045	0.909
Number of reflections	168956	8377
<I/σ(I)>	8.7	0.8
Completeness [%]	99.8	99.2
Redundancy	7.5	7.4
CC(1/2)	0.998	0.350

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	12-15% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP