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5WEX

Discovery of new selenoureido analogs of 4-(4-fluorophenylureido) benzenesulfonamides as carbonic anhydrase inhibitors

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron siteAustralian Synchrotron
BeamlineMX2
Temperature [K]100
Detector technologyPIXEL
Collection date2017-03-15
DetectorDECTRIS EIGER X 16M
Wavelength(s)0.95372
Spacegroup nameP 1 21 1
Unit cell lengths42.472, 41.502, 72.350
Unit cell angles90.00, 104.39, 90.00
Refinement procedure
Resolution41.100 - 1.260
R-factor0.1193
Rwork0.118
R-free0.14655
RMSD bond length0.015
RMSD bond angle1.766
Data reduction softwareDIALS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0158)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]41.1001.280
High resolution limit [Å]1.2601.260
Rmerge0.0821.175
Rpim0.0340.511
Number of reflections639293012
<I/σ(I)>10.62
Completeness [%]96.993.4
Redundancy6.86
CC(1/2)0.9990.609
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP8.3281concentrated CA II at about 10 mg/mL was set up in SD-2 plates with the following ratio of protein plus reservoir plus seeds: 250nL plus 225 nL plus 25 nL. The plate was incubated at 8C and the reservoir condition consisted of 2.9 M ammonium sulfate with 0.1 M Tris buffer at pH 8. 3

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PDB entries from 2024-10-30

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