8SAG
Carbonic anhydrase II in complex with the coumarin benzene sulfonamide SG1-57
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE 7B2 |
| Synchrotron site | CHESS |
| Beamline | 7B2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-03-04 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9775 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.465, 41.631, 72.556 |
| Unit cell angles | 90.00, 104.52, 90.00 |
Refinement procedure
| Resolution | 35.810 - 1.520 |
| R-factor | 0.1736 |
| Rwork | 0.173 |
| R-free | 0.19090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.140 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.900 | 1.574 |
| High resolution limit [Å] | 1.520 | 1.520 |
| Rmerge | 0.200 | 0.641 |
| Number of reflections | 36529 | |
| <I/σ(I)> | 16.8 | |
| Completeness [%] | 95.7 | |
| Redundancy | 5.8 | |
| CC(1/2) | 0.524 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 293 | 1.6 M sodium citrate 50mM tris base |
