8RLQ
Human Carbonic Anhydrase XII mimic in complex with veralipride
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 | 2023-04-02 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 0.87313 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.123, 41.559, 71.840 |
| Unit cell angles | 90.00, 104.10, 90.00 |
Refinement procedure
| Resolution | 40.890 - 1.500 |
| Rwork | 0.166 |
| R-free | 0.19220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.793 |
| 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] | 40.890 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.084 | 0.616 |
| Rmeas | 0.093 | 0.700 |
| Number of reflections | 37695 | 1783 |
| <I/σ(I)> | 10.6 | 2.2 |
| Completeness [%] | 97.3 | 93.3 |
| Redundancy | 5 | 4.3 |
| CC(1/2) | 0.997 | 0.822 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 296 | 2.8 M ammonium sulfate, 100 mM Tris, pH 8.0 |
