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4CRG

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

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsESRF BEAMLINE ID14-4
Synchrotron siteESRF
BeamlineID14-4
Temperature [K]100
Detector technologyCCD
Collection date2006-02-15
DetectorADSC CCD
Spacegroup nameI 2 3
Unit cell lengths120.874, 120.874, 120.874
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution49.350 - 1.250
R-factor0.1764
Rwork0.175
R-free0.19510
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.010
RMSD bond angle1.110
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwareBUSTER (2.11.5)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]49.3001.330
High resolution limit [Å]1.2501.250
Rmerge0.0700.740
Number of reflections75396
<I/σ(I)>14.81.8
Completeness [%]92.875
Redundancy5.22.5
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
18.52M AMMONIUM SULFATE, 0.1M TRIS-CL PH 8.5, 0.2M NACL

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