6NH2

Structure of human endothelial nitric oxide synthase heme domain in complex with (R)-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 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-19
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	60.329, 153.769, 108.939
Unit cell angles	90.00, 90.86, 90.00

Refinement procedure

Resolution	88.885 - 2.290
R-factor	0.1752
Rwork	0.173
R-free	0.22150
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4dip
RMSD bond length	0.011
RMSD bond angle	1.055
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]	90.000	2.350
High resolution limit [Å]	2.290	2.290
Rmerge	0.138	1.295
Rpim	0.125	1.140
Number of reflections	88704	4517
<I/σ(I)>	8.6	2.3
Completeness [%]	99.6	98.5
Redundancy	3.7	3.7
CC(1/2)	0.989	0.445

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