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5EI2

Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsRIGAKU FR-X
Temperature [K]100
Detector technologyPIXEL
Collection date2015-04-09
DetectorDECTRIS PILATUS 300K
Wavelength(s)1.54
Spacegroup nameI 2 2 2
Unit cell lengths69.640, 102.140, 109.990
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution20.310 - 2.670
R-factor0.2389
Rwork0.236
R-free0.29500
RMSD bond length0.010
RMSD bond angle1.160
Data reduction softwarexia2
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwareBUSTER (2.10.2)
Data quality characteristics
 Overall
Low resolution limit [Å]39.760
High resolution limit [Å]2.660
Number of reflections11505
<I/σ(I)>9.4
Completeness [%]99.4
Redundancy16.2
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP7.5291.150.1 M Bis-Tris propane 0.2 M MgCl2 0.2 M Sodium formate 20% PEG3350

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