9H0W
Human Carbonic Anhydrase II in complex with B-Thujaplicin (2-hydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-04-09 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.8731 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.227, 41.046, 71.916 |
| Unit cell angles | 90.00, 104.26, 90.00 |
Refinement procedure
| Resolution | 39.870 - 1.440 |
| R-factor | 0.16701 |
| Rwork | 0.166 |
| R-free | 0.19578 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.900 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC (5.8.0425) |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.050 | 1.460 |
| High resolution limit [Å] | 1.440 | 1.440 |
| Rmerge | 0.094 | 1.250 |
| Rmeas | 0.102 | 1.355 |
| Number of reflections | 43458 | 2148 |
| <I/σ(I)> | 11.8 | 1.5 |
| Completeness [%] | 99.9 | |
| Redundancy | 6.7 | |
| CC(1/2) | 0.999 | 0.522 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 296 | 1.5 M sodium citrate, 20 mM Tris-HCl |
