9RV0
The crystal structure of human carbonic anhydrase I in complex with 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 | 2024-11-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 62.640, 69.630, 120.160 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.610 - 1.690 |
| Rwork | 0.228 |
| R-free | 0.27190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.569 |
| 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] | 46.610 | 1.730 |
| High resolution limit [Å] | 1.690 | 1.690 |
| Rmerge | 0.104 | 2.468 |
| Rmeas | 0.109 | 2.615 |
| Number of reflections | 55762 | 3569 |
| <I/σ(I)> | 13.81 | 0.87 |
| Completeness [%] | 93.1 | 81.3 |
| Redundancy | 11.8 | 9 |
| CC(1/2) | 0.998 | 0.332 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 9 | 296 | 28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 9.0 |
