9RBL
Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide MKV558
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) | 0.91840 |
| Spacegroup name | H 3 |
| Unit cell lengths | 152.362, 152.362, 172.445 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.910 - 2.050 |
| R-factor | 0.18002 |
| Rwork | 0.178 |
| R-free | 0.21435 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.750 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.910 | 2.090 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.145 | 1.581 |
| Number of reflections | 93675 | 4651 |
| <I/σ(I)> | 14.5 | 1.7 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 10.5 | 10.1 |
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) |
