6PP0

Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclobutylmethoxy)phenyl)-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	2018-05-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	59.071, 152.948, 109.228
Unit cell angles	90.00, 90.89, 90.00

Refinement procedure

Resolution	39.790 - 1.970
R-factor	0.2094
Rwork	0.207
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d1p
RMSD bond length	0.009
RMSD bond angle	1.218
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	2.020
High resolution limit [Å]	1.970	1.970
Rmerge	0.176	6.154
Rpim	0.068	2.440
Number of reflections	133855	6325
<I/σ(I)>	7	0.3
Completeness [%]	97.9	94.5
Redundancy	7.8	7
CC(1/2)	0.955	0.203

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