9R30
Three dimensional structure of human carbonic anhydrase IX 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 | H 3 |
| Unit cell lengths | 152.585, 152.585, 172.572 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.980 - 2.000 |
| R-factor | 0.17577 |
| Rwork | 0.174 |
| R-free | 0.20622 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.745 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.980 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.134 | 1.529 |
| Number of reflections | 101262 | 5077 |
| <I/σ(I)> | 15.5 | 2.1 |
| Completeness [%] | 100.0 | |
| Redundancy | 10.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 294 | 1.0 M DI-AMMONIUM HYDROGEN PHOSPHATE, 0.1 M SODIUM ACETATE PH 4.5, PROTEIN 10 MG/ML, 5-10 MM INHIBITOR (STOCK SOLUTION WAS 100 MM INHIBITOR DISSOLVED IN 100% DIMETHYL SULFOXIDE) |
