8ROW
Human Carbonic Anhydrase II in complex with biguanide derivative inhibitor 1-carbamimidamido-N-[(4 sulfamoylphenyl)methyl]methanimidamide, using glycerol as cryoprotectant
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 | 2023-06-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9718 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.440, 41.300, 72.030 |
| Unit cell angles | 90.00, 104.29, 90.00 |
Refinement procedure
| Resolution | 40.015 - 1.050 |
| R-factor | 0.11711 |
| Rwork | 0.116 |
| R-free | 0.13856 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.901 |
| 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] | 40.015 | 1.068 |
| High resolution limit [Å] | 1.050 | 1.050 |
| Rmerge | 0.049 | 0.706 |
| Rmeas | 0.054 | 0.801 |
| Number of reflections | 107024 | 4661 |
| <I/σ(I)> | 16.7 | 2.2 |
| Completeness [%] | 95.0 | 83.7 |
| Redundancy | 6.1 | 4.5 |
| CC(1/2) | 0.999 | 0.715 |
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) |
