6NH6

Structure of the human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,6-difluorophenethyl)-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	59.860, 152.820, 109.190
Unit cell angles	90.00, 91.00, 90.00

Refinement procedure

Resolution	76.410 - 2.189
R-factor	0.198
Rwork	0.196
R-free	0.24720
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4dip
RMSD bond length	0.009
RMSD bond angle	1.024
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]	80.000	2.250
High resolution limit [Å]	2.189	2.190
Rmerge	0.121	0.939
Rpim	0.114	0.879
Number of reflections	100592	4807
<I/σ(I)>	8.6	1.2
Completeness [%]	99.8	96.2
Redundancy	3.6	2.8
CC(1/2)	0.893	0.364

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