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8S0I

A fragment-based inhibitor of SHP2

This is a non-PDB format compatible entry.
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsESRF BEAMLINE ID29
Synchrotron siteESRF
BeamlineID29
Temperature [K]100
Detector technologyPIXEL
Collection date2016-04-21
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.96862
Spacegroup nameP 1 21 1
Unit cell lengths45.902, 212.545, 55.811
Unit cell angles90.00, 96.79, 90.00
Refinement procedure
Resolution45.580 - 1.929
R-factor0.195
Rwork0.193
R-free0.22360
Structure solution methodFOURIER SYNTHESIS
RMSD bond length0.013
RMSD bond angle1.100
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwareCSearch
Refinement softwareREFMAC
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]45.5801.970
High resolution limit [Å]1.9291.929
Rmeas0.0470.726
Number of reflections770104165
<I/σ(I)>11.82
Completeness [%]96.689.4
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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