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3T9E

Crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (PPIP5K2) in complex with ADP, 5-(PP)-IP5 (5-IP7) and MgF3 (transition state mimic)

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 22-BM
Synchrotron siteAPS
Beamline22-BM
Temperature [K]100
Detector technologyCCD
Collection date2011-03-11
DetectorMARMOSAIC 225 mm CCD
Wavelength(s)1.0
Spacegroup nameP 21 21 21
Unit cell lengths89.070, 109.987, 41.338
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution37.500 - 1.900
R-factor0.17495
Rwork0.173
R-free0.21263
Structure solution methodFOURIER SYNTHESIS
RMSD bond length0.011
RMSD bond angle1.312
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwarePHENIX
Refinement softwareREFMAC (5.5.0110)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]50.0001.930
High resolution limit [Å]1.9001.900
Number of reflections32911
<I/σ(I)>19.63.2
Completeness [%]99.899.4
Redundancy5.84.8
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP27712% (w/v) PEG 3350, 20 mM MgCl2, 0.1 M HEPES, pH 7.0, 1 mM ATP, 2 mM CdCl2, Soaking with 2mM 5-IP7 and 10 mM NaF under pH 5.2 for 2 days , VAPOR DIFFUSION, HANGING DROP, temperature 277K

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