9RUZ
Crystal structure of human carbonic anhydrase II in complex with the inhibitor Aprocitentan
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-05-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.501, 41.867, 73.097 |
| Unit cell angles | 90.00, 104.66, 90.00 |
Refinement procedure
| Resolution | 36.050 - 1.650 |
| R-factor | 0.28977 |
| Rwork | 0.288 |
| R-free | 0.32847 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.618 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.870 | 1.680 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.094 | 0.537 |
| Rmeas | 0.115 | 0.653 |
| Number of reflections | 27212 | 1491 |
| <I/σ(I)> | 9.4 | 2.3 |
| Completeness [%] | 90.1 | 99.9 |
| Redundancy | 5.6 | 5.6 |
| CC(1/2) | 0.995 | 0.915 |
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 |
