6T71
3C-like protease from Southampton virus complexed with XST00000375b.
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 | 63.148, 89.412, 61.350 |
| Unit cell angles | 90.00, 96.73, 90.00 |
Refinement procedure
| Resolution | 60.930 - 1.520 |
| R-factor | 0.1415 |
| Rwork | 0.139 |
| R-free | 0.19920 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6t1q |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.833 |
| 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] | 60.950 | 60.950 | 1.560 |
| High resolution limit [Å] | 1.520 | 6.800 | 1.520 |
| Rmerge | 0.047 | 0.032 | 0.536 |
| Rmeas | 0.056 | 0.038 | 0.676 |
| Rpim | 0.031 | 0.020 | 0.407 |
| Total number of observations | 162852 | ||
| Number of reflections | 51832 | 604 | 3801 |
| <I/σ(I)> | 9.6 | 28.7 | 1.5 |
| Completeness [%] | 99.8 | 99.8 | 99.6 |
| Redundancy | 3.1 | 3.3 | 2.5 |
| CC(1/2) | 0.998 | 0.996 | 0.788 |
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. |
