6NH4

Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(2-((2R,4S)-4-fluoropyrrolidin-2-yl)ethyl)phenethyl)-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	2017-03-17
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	59.708, 152.546, 109.139
Unit cell angles	90.00, 90.87, 90.00

Refinement procedure

Resolution	39.975 - 2.270
R-factor	0.1949
Rwork	0.192
R-free	0.25070
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ad7
RMSD bond length	0.011
RMSD bond angle	1.085
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]	70.000	2.330
High resolution limit [Å]	2.270	2.270
Rmerge	0.251	1.648
Rpim	0.174	1.244
Number of reflections	84909	3853
<I/σ(I)>	6	2.7
Completeness [%]	94.5	83.8
Redundancy	5.4	4.7
CC(1/2)	0.975	0.277

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