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1UU3

Structure of human PDK1 kinase domain in complex with LY333531

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsESRF BEAMLINE ID14-2
Synchrotron siteESRF
BeamlineID14-2
Temperature [K]100
Detector technologyCCD
Collection date2003-02-15
DetectorADSC CCD
Spacegroup nameP 32 2 1
Unit cell lengths121.623, 121.623, 47.875
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution25.000 - 1.700
R-factor0.174
Rwork0.173
R-free0.20400

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Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1h1w
RMSD bond length0.011

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RMSD bond angle1.450

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Data reduction softwareDENZO
Data scaling softwareSCALEPACK
Phasing softwareAMoRE
Refinement softwareREFMAC (5.1.24)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]25.0001.760
High resolution limit [Å]1.7001.700
Rmerge0.0440.278
Total number of observations218856

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Number of reflections446444344

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<I/σ(I)>22.14.7
Completeness [%]99.998.6
Redundancy4.93.7
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1Vapor diffusion, sitting drop

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7.52.1 M AMMONIUM SULPHATE 0.1 M TRIS-HCL PH 7.2
Crystallization Reagents in Literatures
IDcrystal IDsolutionreagent nameconcentration (unit)details
11reservoirPDK10.5 (mg/ml)
21reservoirDMSO10 (mM)
31drop7.3 (mg/ml)

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