6VJ3
Carbonic Anhydrase II in complex with pyrimidine-based inhibitor
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 | 2017-12-07 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.524, 41.399, 72.158 |
| Unit cell angles | 90.00, 104.44, 90.00 |
Refinement procedure
| Resolution | 32.146 - 1.350 |
| R-factor | 0.1518 |
| Rwork | 0.151 |
| R-free | 0.17280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.111 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 32.150 | 32.150 | 1.370 |
| High resolution limit [Å] | 1.350 | 7.400 | 1.350 |
| Rmerge | 0.051 | 0.027 | 0.529 |
| Rmeas | 0.061 | 0.032 | 0.695 |
| Rpim | 0.033 | 0.018 | 0.446 |
| Total number of observations | 164813 | 1060 | 3821 |
| Number of reflections | 52776 | 357 | 2149 |
| <I/σ(I)> | 12.4 | 34.9 | 1.4 |
| Completeness [%] | 98.5 | 98.4 | 82.2 |
| Redundancy | 3.1 | 3 | 1.8 |
| CC(1/2) | 0.999 | 0.999 | 0.605 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 1.6 M NaCitrate, 50 mM Tris |
