3IBU
The crystal structure of the human carbonic anhydrase II in complex with an aliphatic sulfamate 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 | 2005-12-20 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.070, 41.410, 71.970 |
Unit cell angles | 90.00, 104.29, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.410 |
Rwork | 0.200 |
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 | 1.460 |
High resolution limit [Å] | 1.410 | 1.410 |
Rmerge | 0.055 | 0.199 |
Number of reflections | 46508 | |
<I/σ(I)> | 18.3 | 5.6 |
Completeness [%] | 97.8 | 78.5 |
Redundancy | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.6 | 298 | AMMONIUM SULPHATE 2.6M, TRIS-HCL 0.1M, SODIUM CHLORIDE 0.3M, 4-HYDROXYMERCURYBENZOATE , pH 8.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K |