7NWY
Crystal structure of alpha carbonic anhydrase from schistosoma mansoni with 4-(3-(4-fluorophenyl)ureido)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 | 103.480, 103.480, 132.500 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 53.330 - 1.807 |
| Rwork | 0.190 |
| R-free | 0.22640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6qqm |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.822 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.330 | 1.990 |
| High resolution limit [Å] | 1.807 | 1.807 |
| Rmerge | 0.094 | |
| Rmeas | 0.089 | |
| Number of reflections | 73383 | 5517 |
| <I/σ(I)> | 20.77 | 2.25 |
| Completeness [%] | 97.1 | 100 |
| Redundancy | 17.33 | |
| CC(1/2) | 0.999 | 0.810 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 0.1 M Citrate pH 5.0; 20 % w/v PEG 6000 |
