9HD6
Human Carbonic anhydrase II in complex with 4-fluoro-1-hydroxypyridine-2(1H)-thione
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 | 2024-06-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.241, 41.236, 72.320 |
| Unit cell angles | 90.00, 104.66, 90.00 |
Refinement procedure
| Resolution | 41.240 - 1.600 |
| Rwork | 0.140 |
| R-free | 0.22560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.781 |
| 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] | 41.240 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.057 | 0.430 |
| Rmeas | 0.063 | 0.468 |
| Number of reflections | 29410 | 1578 |
| <I/σ(I)> | 16.8 | 4 |
| Completeness [%] | 91.7 | 99.9 |
| Redundancy | 6.2 | 6.4 |
| CC(1/2) | 0.999 | 0.928 |
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 |
