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3WF7

Crystal structure of S6K1 kinase domain in complex with a purine derivative 1-(9H-purin-6-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron siteAustralian Synchrotron
BeamlineMX2
Temperature [K]100
Detector technologyCCD
Collection date2012-03-16
DetectorADSC QUANTUM 315r
Wavelength(s)0.95369
Spacegroup nameP 41 21 2
Unit cell lengths69.438, 69.438, 145.649
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution49.100 - 1.850
R-factor0.1755
Rwork0.173
R-free0.22400
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.007
RMSD bond angle0.967
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwarePHASER
Refinement softwarePHENIX ((phenix.refine: 1.8.1_1168))
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]50.0001.880
High resolution limit [Å]1.8501.850
Number of reflections31350
<I/σ(I)>26.31.9
Completeness [%]100.0100
Redundancy9.69.7
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP8.52930.1M Tris-HCl, 3.7-3.9M sodium formate, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

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