8ROU
Human Carbonic Anhydrase II in complex with biguanide derivative inhibitor 1-carbamimidamido-N-[(4 sulfamoylphenyl)methyl]methanimidamide
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 | 2023-10-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0001 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.280, 41.090, 72.290 |
| Unit cell angles | 90.00, 104.20, 90.00 |
Refinement procedure
| Resolution | 70.080 - 1.080 |
| R-factor | 0.13118 |
| Rwork | 0.130 |
| R-free | 0.15151 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.900 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 70.080 | 1.100 |
| High resolution limit [Å] | 1.080 | 1.080 |
| Rmerge | 0.081 | 1.403 |
| Rmeas | 0.089 | 1.591 |
| Number of reflections | 102568 | 5042 |
| <I/σ(I)> | 9.8 | 1.1 |
| Completeness [%] | 99.8 | 99.7 |
| Redundancy | 5.9 | 4.5 |
| CC(1/2) | 0.999 | 0.341 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 296 | 1.5 M sodium citrate, 50 mM Tris-HCl (pH 8.0) |
