6NH5

Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(2-((2R,4S)-4-fluoro-1-methylpyrrolidin-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	59.528, 152.760, 108.980
Unit cell angles	90.00, 90.76, 90.00

Refinement procedure

Resolution	88.712 - 1.959
R-factor	0.1996
Rwork	0.197
R-free	0.24090
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4dip
RMSD bond length	0.011
RMSD bond angle	1.030
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	2.010
High resolution limit [Å]	1.959	1.950
Rmerge	0.133	2.412
Rpim	0.092	1.676
Number of reflections	139289	6903
<I/σ(I)>	7.6	7.6
Completeness [%]	99.9	99.9
Redundancy	5.6	5.4
CC(1/2)	0.997	0.432

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