9SW8
Crystal structure of human carbonic anhydrase II in complex with 4-(4-((4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl)sulfonyl)-1,4-diazepan-1-yl)-3-fluorobenzenesulfonamide
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 | 42.563, 41.881, 72.302 |
| Unit cell angles | 90.00, 104.38, 90.00 |
Refinement procedure
| Resolution | 70.036 - 1.107 |
| Rwork | 0.144 |
| R-free | 0.17420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.938 |
| 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] | 70.036 | 1.126 |
| High resolution limit [Å] | 1.107 | 1.107 |
| Rmerge | 0.063 | 0.786 |
| Rmeas | 0.083 | 1.052 |
| Number of reflections | 89186 | 3548 |
| <I/σ(I)> | 5.8 | 0.8 |
| Completeness [%] | 90.8 | 73.3 |
| Redundancy | 1.9 | 1.9 |
| CC(1/2) | 0.988 | 0.325 |
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 |
