8QHO
Human Carbonic Anhydrase II in complex with 3,4-dihydro-1H-benzo[c][1,2]oxaborinin-1-ol
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 | 42.450, 41.440, 72.550 |
| Unit cell angles | 90.00, 104.45, 90.00 |
Refinement procedure
| Resolution | 41.141 - 1.430 |
| Rwork | 0.139 |
| R-free | 0.18970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 2.054 |
| 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] | 41.141 | 1.460 |
| High resolution limit [Å] | 1.430 | 1.430 |
| Rmerge | 0.059 | 0.635 |
| Rmeas | 0.064 | 0.719 |
| Number of reflections | 45591 | 3192 |
| <I/σ(I)> | 20.26 | 2.51 |
| Completeness [%] | 99.5 | 94.9 |
| Redundancy | 6.11 | 4.63 |
| CC(1/2) | 0.999 | 0.786 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 296 | 1.5 M sodium citrate, 0.1 M Tris pH 7.0 |
