6T8T
3C-like protease from Southampton virus complexed with FMOPL000603a.
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 | 63.090, 89.510, 61.070 |
| Unit cell angles | 90.00, 97.55, 90.00 |
Refinement procedure
| Resolution | 25.090 - 1.680 |
| R-factor | 0.1258 |
| Rwork | 0.122 |
| R-free | 0.19390 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6t1q |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.781 |
| 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] | 25.090 | 25.070 | 1.720 |
| High resolution limit [Å] | 1.680 | 7.510 | 1.680 |
| Rmerge | 0.064 | 0.019 | 0.806 |
| Rmeas | 0.076 | 0.023 | 0.967 |
| Rpim | 0.041 | 0.012 | 0.529 |
| Number of reflections | 38064 | 430 | 2797 |
| <I/σ(I)> | 12 | 12 | 1.5 |
| Completeness [%] | 99.4 | 94.8 | 99.7 |
| Redundancy | 3.4 | 3.4 | 3.2 |
| CC(1/2) | 0.998 | 0.999 | 0.534 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.1 | 294 | Protein concentration 4mg/ml. 0.2 M ammonium citrate and 12% (v/v) PEG3350. |
