6T8R
3C-like protease from Southampton virus complexed with FMOPL000605a.
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 | 62.953, 89.825, 60.878 |
| Unit cell angles | 90.00, 96.49, 90.00 |
Refinement procedure
| Resolution | 60.490 - 1.880 |
| R-factor | 0.1419 |
| Rwork | 0.137 |
| R-free | 0.24300 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6t1q |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.650 |
| Data reduction software | xia2 |
| Data scaling software | Aimless (0.5.29) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 60.540 | 60.540 | 1.930 |
| High resolution limit [Å] | 1.880 | 8.410 | 1.880 |
| Rmerge | 0.095 | 0.057 | 0.665 |
| Rmeas | 0.113 | 0.066 | 0.796 |
| Rpim | 0.061 | 0.034 | 0.433 |
| Total number of observations | 89757 | ||
| Number of reflections | 27348 | 325 | 2005 |
| <I/σ(I)> | 5.9 | 14 | 1.6 |
| Completeness [%] | 99.8 | 99.8 | 99.8 |
| Redundancy | 3.3 | 3.6 | 3.3 |
| CC(1/2) | 0.994 | 0.992 | 0.684 |
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. |
