9HWM
Human carbonic anhydrase II in complex with methyl 3-((2-hydroxy-5-sulfamoylphenyl)amino)propanoate
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P13 (MX1) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-11-29 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.185, 41.089, 71.930 |
| Unit cell angles | 90.00, 104.11, 90.00 |
Refinement procedure
| Resolution | 40.910 - 1.150 |
| R-factor | 0.14906 |
| Rwork | 0.146 |
| R-free | 0.17348 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.017 |
| RMSD bond angle | 2.214 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 69.760 | 1.170 |
| High resolution limit [Å] | 1.150 | 1.150 |
| Rmerge | 0.054 | 0.291 |
| Rmeas | 0.059 | 0.336 |
| Rpim | 0.023 | 0.163 |
| Total number of observations | 543651 | 7254 |
| Number of reflections | 82694 | 2254 |
| <I/σ(I)> | 19.1 | 3.3 |
| Completeness [%] | 96.9 | |
| Redundancy | 6.6 | 3.2 |
| CC(1/2) | 0.997 | 0.954 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | Sodium Bicine pH 9.0 0.1M, Sodium Malonate pH 7.0 2M, Ammonium Sulfate 0.2M |
