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6CXS

Crystal Structure of Clostridium perfringens beta-glucuronidase bound with a novel, potent inhibitor 4-(8-(piperazin-1-yl)-1,2,3,4-tetrahydro-[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-yl)morpholine

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 23-ID-D
Synchrotron siteAPS
Beamline23-ID-D
Temperature [K]100
Detector technologyIMAGE PLATE
Collection date2012-08-08
DetectorMAR scanner 300 mm plate
Wavelength(s)1
Spacegroup nameC 2 2 21
Unit cell lengths71.289, 292.091, 240.471
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution48.682 - 2.800
R-factor0.2014
Rwork0.200
R-free0.23600
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)4jkm
Data reduction softwareXDS
Data scaling softwareSCALA (3.3.20)
Phasing softwarePHASER
Refinement softwarePHENIX (1.13_2998)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]48.68248.6822.830
High resolution limit [Å]2.6888.5002.690
Rmerge0.0400.903
Rmeas0.1140.0451.011
Rpim0.0500.0190.437
Total number of observations327990995948323
Number of reflections69596227510154
<I/σ(I)>11.130.41.9
Completeness [%]99.195.199.9
Redundancy4.74.44.8
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP2890.1 M MES, 28-36% PEG 400

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