5UOA

Structure of human 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)	1.1808
Spacegroup name	P 21 21 21
Unit cell lengths	57.476, 109.662, 154.051
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.513 - 2.200
R-factor	0.2255
Rwork	0.223
R-free	0.28050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d1p
RMSD bond length	0.012
RMSD bond angle	1.194
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.250
High resolution limit [Å]	2.150	2.150
Rmerge	0.090	2.782
Rpim	0.078	2.373
Number of reflections	53833	4442
<I/σ(I)>	5.5	0.2
Completeness [%]	99.7	96.3
Redundancy	4.1	4
CC(1/2)	0.998	0.273

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