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3NLU

Structure of endothelial nitric oxide synthase heme domain complexed with N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRL BEAMLINE BL7-1
Synchrotron siteSSRL
BeamlineBL7-1
Temperature [K]100
Detector technologyCCD
Collection date2009-07-16
DetectorADSC QUANTUM 315r
Wavelength(s)1.00
Spacegroup nameP 21 21 21
Unit cell lengths57.976, 107.015, 156.845
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution37.390 - 2.650
R-factor0.18887
Rwork0.186
R-free0.25389
Structure solution methodFOURIER SYNTHESIS
RMSD bond length0.014
RMSD bond angle1.502
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwareCNS
Refinement softwareREFMAC (5.5.0102)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]50.0002.700
High resolution limit [Å]2.6502.650
Rmerge0.1210.578
Number of reflections28366
<I/σ(I)>9.691.92
Completeness [%]97.399.1
Redundancy3.73.7
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP6.527810-12% PEG 3350, 0.2M magnesium acetate, 01M sodium cacodylate, 0.005M TCEP-HCl, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 278K

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