6TBO
3C-like protease from Southampton virus complexed with FMOPL000363a.
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 | 62.740, 89.460, 61.150 |
| Unit cell angles | 90.00, 97.45, 90.00 |
Refinement procedure
| Resolution | 31.120 - 2.070 |
| R-factor | 0.2084 |
| Rwork | 0.204 |
| R-free | 0.28990 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6t1q |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.598 |
| 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] | 31.120 | 31.110 | 2.120 |
| High resolution limit [Å] | 2.070 | 9.260 | 2.070 |
| Rmerge | 0.178 | 0.060 | 0.716 |
| Rmeas | 0.214 | 0.071 | 0.859 |
| Rpim | 0.117 | 0.038 | 0.468 |
| Number of reflections | 20052 | 226 | 1524 |
| <I/σ(I)> | 5.1 | 18.1 | 1.6 |
| Completeness [%] | 98.1 | 91.8 | 99.2 |
| Redundancy | 3.2 | 3.4 | 3.3 |
| CC(1/2) | 0.978 | 0.993 | 0.615 |
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. |
