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6ODZ

Benzensulfonamides bearing spyrohydantoin moieties act as potent inhibitors of human carbonic anhydrases II and VII and show neuropathic pain attenuating effects

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron siteAustralian Synchrotron
BeamlineMX1
Temperature [K]100
Detector technologyCCD
Collection date2018-04-13
DetectorADSC QUANTUM 210r
Wavelength(s)0.9537
Spacegroup nameP 1 21 1
Unit cell lengths42.289, 41.428, 72.223
Unit cell angles90.00, 104.39, 90.00
Refinement procedure
Resolution39.970 - 1.300
R-factor0.12132
Rwork0.120
R-free0.14494
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)6c7x
RMSD bond length0.008
RMSD bond angle1.554
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0238)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]41.4001.320
High resolution limit [Å]1.3001.300
Rmerge0.0450.141
Rpim0.0180.060
Number of reflections549011994
<I/σ(I)>31.411.7
Completeness [%]92.167.4
Redundancy7.36
CC(1/2)0.9990.986
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP281200 nL 7 mg/mL protein + 200 nL reservoir (50 mM Tris, pH 8.0-8.2, 2.5-2.8 M ammonium sulfate)

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