7BFA
4-(2-(3-(4-iodophenyl)thioureido)ethyl)benzenesulfonamide in complex with Carbonic Anhydrase II
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 | 2020-09-01 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.999900 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.450, 41.600, 72.250 |
| Unit cell angles | 90.00, 104.50, 90.00 |
Refinement procedure
| Resolution | 40.121 - 1.600 |
| Rwork | 0.146 |
| R-free | 0.18200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fik |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.870 |
| 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] | 41.600 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.063 | 0.122 |
| Rmeas | 0.066 | 0.133 |
| Rpim | 0.019 | 0.052 |
| Number of reflections | 31428 | 1482 |
| <I/σ(I)> | 28.5 | |
| Completeness [%] | 97.1 | |
| Redundancy | 12.3 | |
| CC(1/2) | 0.890 | 0.650 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 296 | 1.5-1.7 M sodium citrate 0.1 M Tris pH 8.0 |
