3IBI
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 | 2005-05-15 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.2 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.000, 41.220, 71.670 |
| Unit cell angles | 90.00, 104.24, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.930 |
| Rwork | 0.169 |
| R-free | 0.20500 |
| 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 | 2.000 |
| High resolution limit [Å] | 1.930 | 1.930 |
| Rmerge | 0.037 | 0.051 |
| Number of reflections | 17190 | |
| <I/σ(I)> | 18.9 | 13.9 |
| Completeness [%] | 95.2 | 96.5 |
| Redundancy | 2.7 |
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 |
