5UOB

Structure of human endothelial nitric oxide synthase heme domain in complex with (R)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile

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	2016-11-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	57.534, 153.951, 109.828
Unit cell angles	90.00, 90.57, 90.00

Refinement procedure

Resolution	38.488 - 2.292
R-factor	0.2234
Rwork	0.221
R-free	0.27880
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4d1p
RMSD bond length	0.010
RMSD bond angle	1.192
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.350
High resolution limit [Å]	2.290	2.290
Rmerge	0.183	3.230
Rpim	0.057	1.811
Number of reflections	84945	3703
<I/σ(I)>	8.3	0.4
Completeness [%]	99.0	82.5
Redundancy	10.7	3.8
CC(1/2)	0.998	0.346

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