6T4S
3C-like protease from Southampton virus complexed with FMOPL000013a.
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 | 62.892, 89.997, 60.960 |
| Unit cell angles | 90.00, 97.02, 90.00 |
Refinement procedure
| Resolution | 60.500 - 2.020 |
| R-factor | 0.2177 |
| Rwork | 0.214 |
| R-free | 0.29990 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6t1q |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.748 |
| 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] | 60.510 | 60.510 | 2.070 |
| High resolution limit [Å] | 2.020 | 9.030 | 2.020 |
| Rmerge | 0.149 | 0.078 | 1.130 |
| Rmeas | 0.178 | 0.091 | 1.348 |
| Rpim | 0.096 | 0.046 | 0.729 |
| Total number of observations | 73672 | ||
| Number of reflections | 21956 | 260 | 1583 |
| <I/σ(I)> | 5.3 | 12.3 | 1.6 |
| Completeness [%] | 99.4 | 99.8 | 98.9 |
| Redundancy | 3.4 | 3.6 | 3.3 |
| CC(1/2) | 0.986 | 0.989 | 0.509 |
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. |
