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4CRC

Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsESRF BEAMLINE ID23-1
Synchrotron siteESRF
BeamlineID23-1
Temperature [K]100
Detector technologyCCD
Collection date2009-10-05
DetectorADSC CCD
Spacegroup nameI 2 3
Unit cell lengths117.760, 117.760, 117.760
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution41.700 - 1.600
R-factor0.187
Rwork0.185
R-free0.21300
Structure solution methodMOLECULAR REPLACEMENT
Data reduction softwareMOSFLM
Data scaling softwareSCALA
Phasing softwareMOLREP
Refinement softwareREFMAC (5.7.0029)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]41.6001.640
High resolution limit [Å]1.6001.600
Rmerge0.0800.660
Number of reflections35732
<I/σ(I)>12.92.6
Completeness [%]99.6100
Redundancy77
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
18.52M AMMONIUM SULFATE, 0.1M TRIS-CL PH 8.5, 0.2M NACL

225158

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