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3LEA

Crystal structure of the catalytic domain of TACE with Isoindolinone-biphenyl-hydantoin inhibitor

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsRIGAKU FR-E DW
Temperature [K]100
Detector technologyIMAGE PLATE
Collection date2006-08-03
DetectorRIGAKU RAXIS IV
Wavelength(s)1.54178
Spacegroup nameP 21 21 2
Unit cell lengths102.481, 112.540, 51.272
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution46.630 - 2.000
Rwork0.176
R-free0.21900
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1bkc
RMSD bond length0.010
RMSD bond angle1.040
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwareAMoRE
Refinement softwareBUSTER (2.9.3)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]50.0002.070
High resolution limit [Å]2.0002.000
Number of reflections40796
Completeness [%]99.710
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP5.629515% PEG 6K, 10% 2-PROPANOL, 100 MM SODIUM ACETATE, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K

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