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2GBF

rat dpp-IV with alkynyl cyanopyrrolidine #1

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 17-ID
Synchrotron siteAPS
Beamline17-ID
Detector technologyCCD
DetectorADSC QUANTUM 4
Wavelength(s)1.0
Spacegroup nameP 21 3
Unit cell lengths208.171, 208.171, 208.171
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution20.000 - 3.100
Rwork0.250
R-free0.28900
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.009
RMSD bond angle1.530
Data reduction softwareDENZO
Data scaling softwareSCALEPACK
Refinement softwareCNS
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]50.00050.0003.240
High resolution limit [Å]3.1006.2003.100
Rmerge0.1250.0610.531
Number of reflections5426870116686
<I/σ(I)>8.3
Completeness [%]99.8
Redundancy5.765
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP4.22902.8 M ammonium sulfate and 100mM sodium acetate, pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 290K

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