6TCF
3C-like protease from Southampton virus complexed with XST00000642b.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-12-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92819 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 63.153, 89.507, 61.498 |
| Unit cell angles | 90.00, 96.96, 90.00 |
Refinement procedure
| Resolution | 51.400 - 1.790 |
| R-factor | 0.1496 |
| Rwork | 0.145 |
| R-free | 0.23290 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6t1q |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.701 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.5.29) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 51.400 | 51.370 | 1.840 |
| High resolution limit [Å] | 1.790 | 8.010 | 1.790 |
| Rmerge | 0.088 | 0.049 | 0.551 |
| Rmeas | 0.105 | 0.059 | 0.653 |
| Rpim | 0.057 | 0.032 | 0.348 |
| Number of reflections | 31951 | 378 | 2374 |
| <I/σ(I)> | 6.5 | 17.6 | 1.6 |
| Completeness [%] | 99.8 | 99.7 | 99.7 |
| Redundancy | 3.3 | 3.5 | 3.4 |
| CC(1/2) | 0.982 | 0.925 | 0.804 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.1 | 294 | Protein concentration 4 mg/ml. 0.2 M ammonium citrate and 12% (v/v) PEG3350. |
