5UOD

Structure of bovine endothelial nitric oxide synthase heme domain in complex with 3-[(2-Amino-4-methylquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-16
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.18
Spacegroup name	P 21 21 21
Unit cell lengths	57.540, 106.060, 156.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.325 - 2.010
R-factor	0.1703
Rwork	0.168
R-free	0.21090
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.172
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.000	2.090
High resolution limit [Å]	2.010	2.010
Rmerge	0.082	0.863
Rpim	0.074	0.767
Number of reflections	62276	4031
<I/σ(I)>	6.6	0.7
Completeness [%]	96.5	89.9
Redundancy	3.9	3.9
CC(1/2)	0.996	0.530

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	20-24% PEG3350,0.1 M cacodylate,140-200 mM Mg acetate,5 mM TCEP