6PP3

Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-2-ylmethoxy)phenyl)-4-methylquinolin-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	2018-11-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	59.872, 152.078, 108.580
Unit cell angles	90.00, 90.91, 90.00

Refinement procedure

Resolution	49.862 - 1.950
R-factor	0.2131
Rwork	0.211
R-free	0.25960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d1p
RMSD bond length	0.009
RMSD bond angle	1.006
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.160	2.448
Rpim	0.102	1.619
Number of reflections	140683	6939
<I/σ(I)>	4.9	0.5
Completeness [%]	99.8	99.8
Redundancy	6.4	5.4
CC(1/2)	0.994	0.327

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