6TBP
3C-like protease from Southampton virus complexed with FMOPL000490a.
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 | 2016-10-05 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92819 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 62.739, 89.286, 61.106 |
| Unit cell angles | 90.00, 96.81, 90.00 |
Refinement procedure
| Resolution | 60.680 - 1.560 |
| R-factor | 0.1404 |
| Rwork | 0.137 |
| R-free | 0.20060 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6t1q |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.763 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.5.27) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 60.680 | 60.640 | 1.600 |
| High resolution limit [Å] | 1.560 | 6.980 | 1.560 |
| Rmerge | 0.051 | 0.022 | 0.561 |
| Rmeas | 0.061 | 0.026 | 0.711 |
| Rpim | 0.033 | 0.014 | 0.428 |
| Number of reflections | 45526 | 551 | 2915 |
| <I/σ(I)> | 9 | 30.7 | 1.1 |
| Completeness [%] | 96.1 | 99.2 | 82.9 |
| Redundancy | 3.2 | 3.2 | 2.6 |
| CC(1/2) | 0.998 | 0.999 | 0.674 |
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. |
