7YZH
Schistosoma Mansoni Carbonic Anhydrase 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) | 0.971800 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 103.830, 103.830, 133.060 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.000 - 1.790 |
| Rwork | 0.168 |
| R-free | 0.19800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6qqm |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.802 |
| 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] | 48.000 | 1.830 |
| High resolution limit [Å] | 1.790 | 1.790 |
| Rmerge | 0.086 | 1.455 |
| Rmeas | 0.089 | 1.497 |
| Number of reflections | 79049 | 5786 |
| <I/σ(I)> | 24.04 | 2.32 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 19.13 | 17.97 |
| CC(1/2) | 1.000 | 0.810 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 20% PEG 6000, 0.1 M citrate pH 5.0 |
