8QKZ
Human Carbonic Anhydrase II in complex with 3,4-dihydro-1H-benzo[c][1,2]oxaborinin-1-ol at pH 9.0
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 | 2021-12-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.400, 41.580, 72.530 |
| Unit cell angles | 90.00, 104.56, 90.00 |
Refinement procedure
| Resolution | 41.072 - 1.340 |
| Rwork | 0.113 |
| R-free | 0.15130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.018 |
| RMSD bond angle | 2.208 |
| 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] | 41.072 | 1.360 |
| High resolution limit [Å] | 1.340 | 1.340 |
| Rmerge | 0.069 | 0.211 |
| Rmeas | 0.074 | 0.236 |
| Number of reflections | 53818 | 2572 |
| <I/σ(I)> | 12.7 | 4.4 |
| Completeness [%] | 97.7 | 94.8 |
| Redundancy | 6.1 | 5.2 |
| CC(1/2) | 0.996 | 0.959 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 9 | 296 | 1.5 M sodium citrate, 50 mM Tris pH pH 9.0 |
