9HQ3
Crystal structure of human carbonic anhydrase II in complex with N-(2-(benzylamino)-2-oxo-1-(4-sulfamoylphenyl)ethyl)-N-(3-chloro-4-methoxyphenyl)-3-(trimethylsilyl)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 | 2024-11-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.393, 41.493, 72.309 |
| Unit cell angles | 90.00, 104.41, 90.00 |
Refinement procedure
| Resolution | 41.490 - 1.500 |
| Rwork | 0.161 |
| R-free | 0.18460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.904 |
| 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] | 41.490 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.059 | 0.665 |
| Rmeas | 0.073 | 0.863 |
| Number of reflections | 35831 | 1252 |
| <I/σ(I)> | 13.4 | 1.6 |
| Completeness [%] | 91.2 | 63.7 |
| Redundancy | 5.2 | 3.5 |
| CC(1/2) | 0.998 | 0.682 |
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 |
