9I29
Human Carbonic Anhydrase II in complex with N-(2-(benzylamino)-2-oxo-1-(4-sulfamoylphenyl)ethyl)-N-(3-chloro-4-methoxyphenyl)propiolamide
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-11-27 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.481, 41.878, 72.495 |
| Unit cell angles | 90.00, 104.56, 90.00 |
Refinement procedure
| Resolution | 41.150 - 1.620 |
| Rwork | 0.162 |
| R-free | 0.19620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.717 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.150 | 1.650 |
| High resolution limit [Å] | 1.620 | 1.620 |
| Rmerge | 0.040 | 0.264 |
| Rmeas | 0.054 | 0.372 |
| Number of reflections | 28516 | 1324 |
| <I/σ(I)> | 14.6 | 2.4 |
| Completeness [%] | 90.2 | 85.2 |
| Redundancy | 3.1 | 1.9 |
| CC(1/2) | 0.999 | 0.852 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 296 | 1.5 M sodium citrate, 0.1 M Tris pH 8.0 |
