6NH3

Structure of human endothelial nitric oxide synthase heme domain in complex with (S)-6-(3-fluoro-5-(2-(pyrrolidin-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	2017-05-28
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	59.469, 153.089, 109.150
Unit cell angles	90.00, 90.80, 90.00

Refinement procedure

Resolution	88.868 - 2.010
R-factor	0.2087
Rwork	0.206
R-free	0.25690
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4dip
RMSD bond length	0.012
RMSD bond angle	1.069
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]	90.000	2.060
High resolution limit [Å]	2.010	2.010
Rmerge	0.175	3.021
Rpim	0.122	2.052
Number of reflections	129352	6454
<I/σ(I)>	6.2	0.8
Completeness [%]	99.9	99.9
Redundancy	5.6	5.7
CC(1/2)	0.994	0.333

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