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5LLE

Crystal structure of human carbonic anhydrase isozyme II with 4-(1-Adamantylamino)-2,3,5,6-tetrafluorobenzenesulfonamide

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsRIGAKU MICROMAX-007 HF
Temperature [K]100
Detector technologyIMAGE PLATE
Collection date2011-09-12
DetectorRIGAKU RAXIS IV++
Wavelength(s)1.5418
Spacegroup nameP 1 21 1
Unit cell lengths42.078, 40.963, 71.599
Unit cell angles90.00, 103.95, 90.00
Refinement procedure
Resolution14.240 - 1.900
R-factor0.1642
Rwork0.159
R-free0.21500
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3hlj
RMSD bond length0.018
RMSD bond angle1.891
Data reduction softwareMOSFLM
Data scaling softwareSCALA (3.2.19)
Phasing softwareMOLREP
Refinement softwareREFMAC (5.6.0117)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]14.24614.2462.000
High resolution limit [Å]1.9006.0101.900
Rmerge0.1090.0590.390
Number of reflections18840
<I/σ(I)>17.67.40.8
Completeness [%]99.690100
Redundancy32.82.9
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP7.5291Crystallization buffer: 2.5M sodium malonate (Ph 7.5) and 0.075M sodium bicine (pH 9)

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