7BG5
4-(2-(3-(4-iodophenyl)ureido)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 | 2020-02-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.362, 41.521, 71.969 |
| Unit cell angles | 90.00, 104.36, 90.00 |
Refinement procedure
| Resolution | 35.700 - 1.428 |
| Rwork | 0.144 |
| R-free | 0.16490 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fik |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.947 |
| 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] | 35.700 | 1.510 |
| High resolution limit [Å] | 1.428 | 1.428 |
| Rmerge | 0.036 | 0.101 |
| Rmeas | 0.042 | 0.122 |
| Number of reflections | 87572 | 14196 |
| <I/σ(I)> | 20.14 | 8.18 |
| Completeness [%] | 99.2 | |
| Redundancy | 3.23 | |
| CC(1/2) | 0.990 | 0.985 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 296 | 1.5 M sodium citrate, 0.1 M Tris pH 8.0 |
