5UO9

Structure of human endothelial nitric oxide synthase heme domain in complex with 7-[(3-Ethyl-5-((methylamino)methyl)phenoxy)methyl]quinolin-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	2016-06-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	59.376, 152.087, 108.219
Unit cell angles	90.00, 90.59, 90.00

Refinement procedure

Resolution	38.865 - 2.190
R-factor	0.2151
Rwork	0.212
R-free	0.27570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d1p
RMSD bond length	0.009
RMSD bond angle	1.208
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.250
High resolution limit [Å]	2.190	2.190
Rmerge	0.161	3.613
Rpim	0.069	1.600
Number of reflections	95528	4367
<I/σ(I)>	7.8	0.4
Completeness [%]	96.9	90
Redundancy	6.3	5.6
CC(1/2)	0.996	0.231

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