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2VTI

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 RU200
Temperature [K]100
Detector technologyCCD
DetectorRIGAKU JUPITER
Spacegroup nameP 21 21 21
Unit cell lengths53.097, 71.770, 71.894
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution23.530 - 2.000
R-factor0.1682
Rwork0.167
R-free0.19940
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)INHOUSE STRUCTURE
Data reduction softwareCrystalClear
Data scaling softwareCCP4
Phasing softwareAMoRE
Refinement softwareBUSTER-TNT (2.1.1)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]23.5302.110
High resolution limit [Å]2.0002.000
Rmerge0.0500.140
Number of reflections17921
<I/σ(I)>10.15.2
Completeness [%]91.565.9
Redundancy2.92.7
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
16.70.1M HEPES/NAOH PH7.0, 0.0475M AMMONIUM ACETATE, 12% W/V PEG3350, pH 6.7

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PDB entries from 2024-09-18

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