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4CDC

Human DPP1 in complex with (2S)-2-amino-N-((1S)-1-cyano-2-(4- phenylphenyl)ethyl)butanamide

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsESRF BEAMLINE ID23-1
Synchrotron siteESRF
BeamlineID23-1
Temperature [K]100
Detector technologyCCD
Collection date2011-04-16
DetectorADSC CCD
Spacegroup nameP 31
Unit cell lengths84.276, 84.276, 224.626
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution20.000 - 2.400
R-factor0.19278
Rwork0.191
R-free0.23250
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1k3b
RMSD bond length0.008
RMSD bond angle1.176
Data reduction softwareMOSFLM
Data scaling softwareSCALA
Phasing softwareMOLREP
Refinement softwareREFMAC (5.7.0032)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]75.0002.530
High resolution limit [Å]2.4002.400
Rmerge0.1500.560
Number of reflections67307
<I/σ(I)>4.11.1
Completeness [%]96.196.6
Redundancy1.61.6
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
121% PEG3350, 200MM AMSO4, 100MM NA ACETATE PH 4.5

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