9SW7
Crystal structure of human carbonic anhydrase II in complex with 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-(4-sulfamoylbenzyl)benzenesulfonamide
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-04-09 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.87313 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.592, 41.856, 72.660 |
| Unit cell angles | 90.00, 104.59, 90.00 |
Refinement procedure
| Resolution | 40.257 - 1.390 |
| Rwork | 0.200 |
| R-free | 0.22890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.637 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.257 | 1.414 |
| High resolution limit [Å] | 1.390 | 1.390 |
| Rmerge | 0.138 | 1.082 |
| Rmeas | 0.171 | 1.363 |
| Number of reflections | 45242 | 2432 |
| <I/σ(I)> | 5.3 | 1.4 |
| Completeness [%] | 90.3 | 99.5 |
| Redundancy | 2.7 | 2.4 |
| CC(1/2) | 0.968 | 0.374 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 296 | 1.5 M sodium citrate, 0.1 M Tris pH 8.0 |
