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4JQL

Synthesis of Benzoquinone-Ansamycin-Inspired Macrocyclic Lactams from Shikimic Acid

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 21-ID-G
Synchrotron siteAPS
Beamline21-ID-G
Temperature [K]100
Detector technologyCCD
Collection date2012-12-20
DetectorMARMOSAIC 300 mm CCD
Wavelength(s)0.978
Spacegroup nameP 1 21 1
Unit cell lengths53.370, 44.490, 53.920
Unit cell angles90.00, 114.80, 90.00
Refinement procedure
Resolution32.922 - 1.720
R-factor0.1693
Rwork0.168
R-free0.19600
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.007
RMSD bond angle1.107
Data reduction softwareHKL-2000
Data scaling softwareSCALEPACK
Phasing softwarePHASES
Refinement softwarePHENIX ((phenix.refine: 1.8.2_1309))
Data quality characteristics
 Overall
Low resolution limit [Å]32.922
High resolution limit [Å]1.720
Number of reflections24793
Completeness [%]99.1
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION8.52770.1 M Tris HCl, 0.2 M MgCl2, 30% PEG4000, pH 8.5, VAPOR DIFFUSION, temperature 277K

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