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4L0I

Tankyrase 2 catalytic domain in complex with ethyl 4-(4-oxo-4H-chromen-2-yl)benzoate

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04-1
Synchrotron siteDiamond
BeamlineI04-1
Temperature [K]100
Detector technologyPIXEL
Collection date2013-02-09
DetectorPilatus 2M
Wavelength(s)0.920
Spacegroup nameC 2 2 21
Unit cell lengths93.190, 97.440, 117.570
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution29.680 - 2.300
R-factor0.17165
Rwork0.169
R-free0.21700
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3u9h
RMSD bond length0.012
RMSD bond angle1.514
Data scaling softwareXSCALE
Phasing softwareMOLREP
Refinement softwareREFMAC (5.7.0029)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]29.6802.360
High resolution limit [Å]2.3002.300
Rmerge0.1370.542
Number of reflections23950
<I/σ(I)>7.331.92
Completeness [%]98.789.7
Redundancy3.562.73
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP8.52770.2 M Li2SO4, 0.1 M Tris HCl 24 % PEG3350 , pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

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