6NH1

Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(3-(methylamino)prop-1-yn-1-yl)phenethyl)-4-methylpyridin-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	2017-04-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	59.264, 152.461, 108.816
Unit cell angles	90.00, 90.73, 90.00

Refinement procedure

Resolution	38.993 - 2.216
R-factor	0.2155
Rwork	0.212
R-free	0.27950
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4dip
RMSD bond length	0.013
RMSD bond angle	1.141
Data reduction software	MOSFLM
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	2.260
High resolution limit [Å]	2.216	2.220
Rmerge	0.192	2.313
Rpim	0.090	1.263
Number of reflections	95473	4364
<I/σ(I)>	5.5	0.4
Completeness [%]	98.7	89.7
Redundancy	5.4	4.7
CC(1/2)	0.959	0.617

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