9R31
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 | 46.617, 67.467, 80.859 |
| Unit cell angles | 81.17, 84.19, 86.37 |
Refinement procedure
| Resolution | 41.750 - 1.250 |
| R-factor | 0.1863 |
| Rwork | 0.185 |
| R-free | 0.21513 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.893 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.750 | 1.270 |
| High resolution limit [Å] | 1.250 | 1.250 |
| Rmerge | 0.085 | 0.372 |
| Number of reflections | 255967 | 12344 |
| <I/σ(I)> | 7.8 | 3.6 |
| Completeness [%] | 95.6 | |
| Redundancy | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 294 | 0.15 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) |
