6T6W
3C-like protease from Southampton virus complexed with XST00000692b.
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 | 62.940, 89.460, 61.200 |
| Unit cell angles | 90.00, 96.89, 90.00 |
Refinement procedure
| Resolution | 44.730 - 1.800 |
| R-factor | 0.149 |
| Rwork | 0.144 |
| R-free | 0.24420 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6t1q |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.801 |
| Data reduction software | xia2 |
| Data scaling software | Aimless (0.5.29) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.730 | 44.730 | 1.850 |
| High resolution limit [Å] | 1.800 | 8.050 | 1.800 |
| Rmerge | 0.098 | 0.041 | 0.668 |
| Rmeas | 0.117 | 0.049 | 0.793 |
| Rpim | 0.063 | 0.026 | 0.424 |
| Total number of observations | 102005 | ||
| Number of reflections | 30724 | 347 | 2263 |
| <I/σ(I)> | 8.9 | 28.8 | 1.8 |
| Completeness [%] | 98.6 | 94 | 99.4 |
| Redundancy | 3.3 | 3.4 | 3.4 |
| CC(1/2) | 0.994 | 0.989 | 0.647 |
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 |
