3BET
Crystal structure of the human carbonic anhydrase II in complex with STX 641 at 1.85 angstroms resolution
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 | 2007-06-01 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.2 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.170, 41.490, 71.580 |
| Unit cell angles | 90.00, 104.07, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.850 |
| Rwork | 0.170 |
| R-free | 0.20300 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1ca2 |
| RMSD bond length | 0.005 |
| 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 | 1.920 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Number of reflections | 20038 | |
| <I/σ(I)> | 15.2 | 4.51 |
| Completeness [%] | 96.6 | 89.1 |
| Redundancy | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.4 | 293 | 2.8M ammonium sulphate, 0.3M sodium chloride, 0.1M TRIS-HCl pH 8.4, 1mM dithiothreitol , VAPOR DIFFUSION, HANGING DROP, temperature 293K |
