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2VTA

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 FR-E+ SUPERBRIGHT
Temperature [K]100
Detector technologyCCD
DetectorRIGAKU CCD
Spacegroup nameP 21 21 21
Unit cell lengths53.457, 71.316, 72.458
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution32.300 - 2.000
R-factor0.2356
Rwork0.233
R-free0.28010
Structure solution methodMOLECULAR REPLACEMENT
Data reduction softwareCrystalClear
Data scaling softwareCrystalClear
Refinement softwareBUSTER-TNT (2.1.1)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]32.3002.070
High resolution limit [Å]2.0002.000
Rmerge0.0700.400
Number of reflections17897
<I/σ(I)>7.21.7
Completeness [%]92.787.3
Redundancy2.722.66
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
10.1M HEPES/NAOH PH7.4, 42.5MM AMMONIUM ACETATE, 7%(W/V)PEG 3350

217705

PDB entries from 2024-03-27

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