7OA1
Crystal structure of alfa carbonic anhydrase from Schistosoma mansoni with 4-(2-(3-(4-iodophenyl)ureido)ethyl)benzenesulfonamide
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 | 2020-10-08 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 103.500, 103.500, 133.290 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 89.634 - 2.000 |
| Rwork | 0.164 |
| R-free | 0.19440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6qqm |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.865 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 89.640 | 1.790 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.089 | 0.523 |
| Rmeas | 0.092 | 0.557 |
| Number of reflections | 83597 | 5809 |
| <I/σ(I)> | 18.17 | 2.48 |
| Completeness [%] | 99.4 | 94.3 |
| Redundancy | 16 | |
| CC(1/2) | 0.999 | 0.907 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 296 | 20% PEG 6000, 0.1 M citrate pH 5.0 |
