8OGF
Human Carbonic Anhydrase II in complex with 4-(((1-(3-((3aR,7R,7aS)-7-hydroxy-2,2-dimethyltetrahydro-[1,3]dioxolo[4,5-c]pyridin-5(4H)-yl)propyl)-1H-1,2,3-triazol-4-yl)methyl)amino)benzenesulfonamide
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 | 2021-11-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.460, 41.480, 72.350 |
| Unit cell angles | 90.00, 104.47, 90.00 |
Refinement procedure
| Resolution | 41.147 - 1.321 |
| Rwork | 0.117 |
| R-free | 0.15590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 2.012 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.147 | 1.360 |
| High resolution limit [Å] | 1.320 | 1.320 |
| Rmerge | 0.049 | 0.488 |
| Rmeas | 0.053 | 0.583 |
| Number of reflections | 53363 | 2488 |
| <I/σ(I)> | 20.25 | 2.24 |
| Completeness [%] | 93.0 | 59.2 |
| Redundancy | 5.79 | 3.23 |
| CC(1/2) | 0.999 | 0.789 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 296 | 1.5 M sodium citrate, 0.1 M Tris pH 8.0 |
