3IBN
The crystal structure of the human carbonic anhydrase II in complex with an aliphatic bis-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 | 2005-05-16 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 1.2 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.990, 41.340, 71.850 |
Unit cell angles | 90.00, 104.25, 90.00 |
Refinement procedure
Resolution | 20.000 - 2.200 |
Rwork | 0.187 |
R-free | 0.22300 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1ca2 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.500 |
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 | 2.280 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.084 | 0.240 |
Number of reflections | 11593 | |
<I/σ(I)> | 12.2 | 4 |
Completeness [%] | 94.7 | 85.1 |
Redundancy | 3.1 |
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 |