4COQ
The complex of alpha-Carbonic anhydrase from Thermovibrio ammonificans with inhibitor sulfanilamide.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-09-22 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 83.050, 115.360, 65.540 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.890 - 1.550 |
| R-factor | 0.17723 |
| Rwork | 0.176 |
| R-free | 0.20506 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1kop |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.350 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.680 | 1.590 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.080 | 0.490 |
| Number of reflections | 86560 | |
| <I/σ(I)> | 11.9 | 2.1 |
| Completeness [%] | 94.2 | 67.4 |
| Redundancy | 5.6 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.5 | 50 MM BIS-TRIS PROPANE, 100 MM NACL, 12.5% PEG3350 PH 5.5. |
