7R1X
human Carbonic Anhydrase II in complex with 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide
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 | 2021-06-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9718 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.490, 41.680, 72.080 |
| Unit cell angles | 90.00, 104.51, 90.00 |
Refinement procedure
| Resolution | 41.170 - 1.350 |
| Rwork | 0.157 |
| R-free | 0.17630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fik |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.881 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.170 | 1.380 |
| High resolution limit [Å] | 1.350 | 1.350 |
| Rmerge | 0.053 | 0.631 |
| Rmeas | 0.054 | 0.663 |
| Number of reflections | 53135 | 3257 |
| <I/σ(I)> | 18.6 | 2.19 |
| Completeness [%] | 97.8 | 81.6 |
| Redundancy | 5.83 | 3.46 |
| CC(1/2) | 0.999 | 0.721 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 296 | 1.5 M sodium citrate, 0.1 M Tris pH 8.0 |
