2HNC
Crystal structure of the human carbonic anhydrase II in complex with the 5-amino-1,3,4-thiadiazole-2-sulfonamide inhibitor.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ELETTRA BEAMLINE 5.2R |
Synchrotron site | ELETTRA |
Beamline | 5.2R |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-04-19 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 1.2 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.110, 41.310, 71.890 |
Unit cell angles | 90.00, 104.35, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.550 |
Rwork | 0.194 |
R-free | 0.21500 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1ca2 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.400 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.610 |
High resolution limit [Å] | 1.550 | 1.550 |
Number of reflections | 34175 | |
<I/σ(I)> | 15.8 | 5.52 |
Completeness [%] | 97.8 | 86 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.2 | 293 | 2.5 M Ammonium Sulphate, 0.3 M Sodium Chloride, 0.1 M Tris-HCl pH 8.2, 5 mM 4-(hydroxymercurybenzoate)., VAPOR DIFFUSION, HANGING DROP, temperature 293K |