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2VTO

Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsRIGAKU RU200HR
Temperature [K]100
Detector technologyCCD
DetectorRIGAKU CCD
Spacegroup nameP 21 21 21
Unit cell lengths53.792, 72.112, 72.364
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution37.040 - 2.190
R-factor0.1778
Rwork0.174
R-free0.24100
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)IN-HOUSE STRUCTURE
Data reduction softwareCrystalClear
Data scaling softwareCrystalClear
Phasing softwareAMoRE
Refinement softwareBUSTER-TNT (2.1.1)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]37.0402.280
High resolution limit [Å]2.1902.190
Rmerge0.0800.250
Number of reflections14546
<I/σ(I)>16.973
Completeness [%]96.287.9
Redundancy3.2
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
16.70.1M HEPES/NAOH, 0.0475M AMMONIUM ACETATE, 12% W/V PEG3350, pH 6.7

217705

PDB entries from 2024-03-27

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