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8RZY

A fragment-based inhibitor of SHP2

This is a non-PDB format compatible entry.
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsESRF BEAMLINE ID23-1
Synchrotron siteESRF
BeamlineID23-1
Temperature [K]100
Detector technologyPIXEL
Collection date2015-07-20
DetectorDECTRIS PILATUS 6M
Wavelength(s).97242
Spacegroup nameP 1 21 1
Unit cell lengths45.813, 211.913, 55.539
Unit cell angles90.00, 96.49, 90.00
Refinement procedure
Resolution45.560 - 1.910
R-factor0.17801
Rwork0.176
R-free0.22010
Structure solution methodFOURIER SYNTHESIS
RMSD bond length0.009
RMSD bond angle1.314
Data reduction softwareXDS (5.8.0232)
Data scaling softwareAimless
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]45.5601.930
High resolution limit [Å]1.9101.910
Rmeas0.0470.933
Number of reflections790491911
<I/σ(I)>11.71.6
Completeness [%]97.591.6
Redundancy3.4
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP82930.5M K formate 15% PEG 3350 0.1M pH=8 Bis-Tris propane/HCl

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