9FAO
Human Carbonic Anhydrase II in complex with 2-mercaptobenzoic acid
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) | 0.9717 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.370, 41.300, 72.250 |
| Unit cell angles | 90.00, 104.37, 90.00 |
Refinement procedure
| Resolution | 69.991 - 1.206 |
| Rwork | 0.107 |
| R-free | 0.14320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 2.042 |
| 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] | 69.991 | 1.240 |
| High resolution limit [Å] | 1.206 | 1.210 |
| Rmerge | 0.038 | 0.241 |
| Rmeas | 0.041 | 0.339 |
| Number of reflections | 58672 | 679 |
| <I/σ(I)> | 23.58 | 2.33 |
| Completeness [%] | 78.5 | 12.4 |
| Redundancy | 5.45 | 1.65 |
| CC(1/2) | 0.999 | 0.855 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 1.5 M sodium citrate, 0.1 M Tris pH 8.0 |
