6POY

Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-propoxyphenyl)-4-methylquinolin-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	2017-06-18
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	59.689, 153.410, 109.188
Unit cell angles	90.00, 90.60, 90.00

Refinement procedure

Resolution	52.603 - 2.300
R-factor	0.2007
Rwork	0.198
R-free	0.26120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d1p
RMSD bond length	0.010
RMSD bond angle	1.048
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1-2575_1496: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.179	1.846
Rpim	0.156	1.605
Number of reflections	84713	4247
<I/σ(I)>	2.7	0.3
Completeness [%]	97.5	92.9
Redundancy	3.9	3.8
CC(1/2)	0.978	0.343

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP