6T5D
3C-like protease from Southampton virus complexed with FMOPL000014a.
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 | 62.800, 89.260, 61.490 |
| Unit cell angles | 90.00, 96.67, 90.00 |
Refinement procedure
| Resolution | 61.070 - 1.420 |
| R-factor | 0.1343 |
| Rwork | 0.131 |
| R-free | 0.19470 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6t1q |
| RMSD bond length | 0.015 |
| RMSD bond angle | 2.037 |
| Data reduction software | xia2 |
| Data scaling software | Aimless (0.5.27) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 61.070 | 61.070 | 1.460 |
| High resolution limit [Å] | 1.420 | 6.350 | 1.420 |
| Rmerge | 0.034 | 0.020 | 0.672 |
| Rmeas | 0.042 | 0.024 | 0.908 |
| Rpim | 0.023 | 0.013 | 0.605 |
| Total number of observations | 179818 | 2297 | 8428 |
| Number of reflections | 60967 | 711 | 4032 |
| <I/σ(I)> | 15 | 49.7 | 1.2 |
| Completeness [%] | 96.4 | 96.2 | 86.8 |
| Redundancy | 2.9 | 3.2 | 2.1 |
| CC(1/2) | 0.999 | 0.999 | 0.502 |
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. |
