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2XP8

DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsRIGAKU RUH3R
Temperature [K]277
Detector technologyIMAGE PLATE
DetectorRIGAKU IMAGE PLATE
Spacegroup nameP 31 2 1
Unit cell lengths68.031, 68.031, 79.285
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution58.930 - 2.100
R-factor0.26735
Rwork0.265
R-free0.31466
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3kce
RMSD bond length0.018
RMSD bond angle1.889
Data reduction softwared*TREK
Data scaling softwared*TREK
Phasing softwareAMoRE
Refinement softwareREFMAC (5.5.0109)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]30.0002.180
High resolution limit [Å]2.1002.100
Rmerge0.0800.420
Number of reflections9372
<I/σ(I)>5.31.7
Completeness [%]72.971.5
Redundancy1.851.83
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP7.52772.2M AMMONIUM SULPHATE, 0.1M HEPES BUFFER, 1% PEG 400, 5MM DTT, PH 7.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277.0K

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