2EU3
Human Carbonic anhydrase II in complex with novel inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.100 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.278, 41.396, 72.204 |
| Unit cell angles | 90.00, 103.96, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.600 |
| R-factor | 0.167 |
| Rwork | 0.167 |
| R-free | 0.21200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tbt |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.490 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Number of reflections | 32031 | |
| <I/σ(I)> | 17.1 | 4.2 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 5 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 2.6 M ammonium sulfate 50 mM Tris-Cl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
