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3PUH

Cocaine Esterase, wild-type biologically active dimer

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 21-ID-D
Synchrotron siteAPS
Beamline21-ID-D
Detector technologyIMAGE PLATE
Collection date2008-02-16
DetectorMAR scanner 300 mm plate
Wavelength(s)1.033
Spacegroup nameP 21 21 21
Unit cell lengths73.345, 105.442, 224.518
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution25.000 - 2.300
R-factor0.21
Rwork0.208
R-free0.24920
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.014
RMSD bond angle1.384
Data reduction softwareDENZO
Data scaling softwareSCALEPACK
Phasing softwarePHASER (1.3.3)
Refinement softwareREFMAC
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]25.00025.0002.380
High resolution limit [Å]2.3004.9402.300
Rmerge0.1340.0580.610
Number of reflections78491
<I/σ(I)>6.7
Completeness [%]100.0100100
Redundancy7.97.86.4
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP627720% PEG 3350, 100 mM MES pH 6.0, 1 M NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 277K

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