7K6J
Carbonic Anhydrase II complexed with 4-(2-(3-(4-methylphenyl)ureido)ethylsulfonamido)benzenesulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE F1 |
| Synchrotron site | CHESS |
| Beamline | F1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-05-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9177 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.319, 41.383, 71.804 |
| Unit cell angles | 90.00, 104.23, 90.00 |
Refinement procedure
| Resolution | 30.492 - 1.755 |
| R-factor | 0.1883 |
| Rwork | 0.187 |
| R-free | 0.21770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.027 |
| RMSD bond angle | 1.649 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.10pre_2097) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 32.060 | 32.060 | 1.790 |
| High resolution limit [Å] | 1.750 | 8.950 | 1.750 |
| Rmerge | 0.107 | 0.057 | 0.613 |
| Rmeas | 0.117 | 0.061 | 0.666 |
| Rpim | 0.045 | 0.023 | 0.258 |
| Total number of observations | 160045 | 1330 | 8637 |
| Number of reflections | 24031 | 205 | 1348 |
| <I/σ(I)> | 11.9 | 25.7 | 2.9 |
| Completeness [%] | 98.8 | 97.3 | 96.3 |
| Redundancy | 6.7 | 6.5 | 6.4 |
| CC(1/2) | 0.997 | 0.997 | 0.888 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 295 | 1.6M Sodium Citrate, 50mM Tris, pH 6.4 |
