6TAL
3C-like protease from Southampton virus complexed with FMOPL000227a.
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 | 62.760, 90.064, 60.777 |
| Unit cell angles | 90.00, 96.23, 90.00 |
Refinement procedure
| Resolution | 51.340 - 1.510 |
| R-factor | 0.1472 |
| Rwork | 0.143 |
| R-free | 0.21660 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6t1q |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.800 |
| Data reduction software | DIALS |
| 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] | 51.340 | 51.240 | 1.550 |
| High resolution limit [Å] | 1.510 | 6.750 | 1.510 |
| Rmerge | 0.058 | 0.021 | 0.680 |
| Rmeas | 0.069 | 0.025 | 0.869 |
| Rpim | 0.038 | 0.013 | 0.533 |
| Number of reflections | 52139 | 611 | 3788 |
| <I/σ(I)> | 9.3 | 31.8 | 1.3 |
| Completeness [%] | 99.3 | 99.7 | 98.4 |
| Redundancy | 3.1 | 3.3 | 2.5 |
| CC(1/2) | 0.999 | 0.999 | 0.641 |
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. |
