6NH7

Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,5,6-trifluorophenethyl)-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	2017-10-14
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	55.959, 109.381, 153.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.735 - 1.900
R-factor	0.2125
Rwork	0.210
R-free	0.25810
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4dip
RMSD bond length	0.008
RMSD bond angle	0.985
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]	77.000	1.960
High resolution limit [Å]	1.900	1.900
Rmerge	0.158	3.008
Rpim	0.082	1.620
Number of reflections	75181	4415
<I/σ(I)>	7.3	1
Completeness [%]	100.0	99.8
Redundancy	8.2	8.1
CC(1/2)	0.998	0.518

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