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8S0Q

A fragment-based inhibitor of SHP2

This is a non-PDB format compatible entry.
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04
Synchrotron siteDiamond
BeamlineI04
Temperature [K]100
Detector technologyPIXEL
Collection date2017-08-07
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.9795
Spacegroup nameP 1 21 1
Unit cell lengths45.738, 214.335, 55.766
Unit cell angles90.00, 97.09, 90.00
Refinement procedure
Resolution55.340 - 1.872
R-factor0.1952
Rwork0.193
R-free0.23590
Structure solution methodFOURIER SYNTHESIS
RMSD bond length0.013
RMSD bond angle1.100
Data reduction softwareXDS
Data scaling softwareAimless
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]55.3401.890
High resolution limit [Å]1.8701.870
Rmeas0.0390.620
Number of reflections871762102
<I/σ(I)>10.91.7
Completeness [%]99.093
Redundancy3.22.4
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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