9R0U
Three dimensional structure of human carbonic anhydrase XII in complex with sulfonamide
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-12-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.918400 |
| Spacegroup name | P 1 |
| Unit cell lengths | 46.591, 67.125, 80.460 |
| Unit cell angles | 81.54, 84.30, 86.47 |
Refinement procedure
| Resolution | 47.640 - 1.190 |
| R-factor | 0.16716 |
| Rwork | 0.166 |
| R-free | 0.19404 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.733 |
| Data scaling software | Aimless |
| Refinement software | REFMAC (5.8.0350) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.640 | 1.210 |
| High resolution limit [Å] | 1.190 | 1.190 |
| Rmerge | 0.037 | 0.257 |
| Number of reflections | 292651 | 14045 |
| <I/σ(I)> | 18.3 | 4.6 |
| Completeness [%] | 95.2 | 92.4 |
| Redundancy | 3.6 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 294 | 0.25 M MgCl2, 0.1 M NaAce (pH 5.5), 15% PEG 4000,PROTEIN 10 MG/ML, 5-10 MM INHIBITOR (STOCK SOLUTION WAS DISSOLVED IN 100% DMSO) |
