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4FRC

Carbonic Anhydrase II in complex with N'-sulfamoylpyrrolidine-1-carboximidamide

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsBESSY BEAMLINE 14.2
Synchrotron siteBESSY
Beamline14.2
Temperature [K]100
Detector technologyCCD
Collection date2011-12-11
DetectorMARMOSAIC 225 mm CCD
Wavelength(s)0.91841
Spacegroup nameP 1 21 1
Unit cell lengths42.179, 41.584, 72.296
Unit cell angles90.00, 104.20, 90.00
Refinement procedure
Resolution30.000 - 0.980
R-factor0.1229
Rwork0.123
R-free0.13910
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3m14
RMSD bond length0.016
RMSD bond angle0.032
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwarePHASER
Refinement softwareSHELXL-97
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]30.0001.000
High resolution limit [Å]0.9800.980
Number of reflections128536
<I/σ(I)>2.6
Completeness [%]92.453.7
Redundancy1.6
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP7.82912.75 M (NH4)2SO4, 0.3 M NaCl, 0.15 mM p-chloromercurybenzoic acid 0.1 M Tris-HCl , pH 7.8, VAPOR DIFFUSION, SITTING DROP, temperature 291K

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