6AV6

Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-Fluoro-5-(3-(methylamino)propyl)phenethyl)-4-methylpyridin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	59.643, 152.780, 108.882
Unit cell angles	90.00, 90.78, 90.00

Refinement procedure

Resolution	39.131 - 2.080
R-factor	0.1965
Rwork	0.194
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dip
RMSD bond length	0.008
RMSD bond angle	1.104
Data reduction software	XDS (oct 15, 2015)
Data scaling software	Aimless (0.5.17)
Phasing software	REFMAC (5.8.0049)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.130
High resolution limit [Å]	2.080	2.080
Rmerge	0.169	2.916
Number of reflections	116007	5716
<I/σ(I)>	6.5
Completeness [%]	99.5	99.5
Redundancy	5.4	5.5
CC(1/2)	0.996	0.623

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	12-15% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 MM TCEP