6T5R
3C-like protease from Southampton virus complexed with FMOPL000091a.
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 | 62.740, 89.320, 61.380 |
| Unit cell angles | 90.00, 96.80, 90.00 |
Refinement procedure
| Resolution | 41.180 - 1.780 |
| R-factor | 0.1456 |
| Rwork | 0.141 |
| R-free | 0.22750 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6t1q |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.821 |
| 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] | 41.180 | 41.180 | 1.830 |
| High resolution limit [Å] | 1.780 | 7.960 | 1.780 |
| Rmerge | 0.092 | 0.025 | 0.812 |
| Rmeas | 0.111 | 0.030 | 0.973 |
| Rpim | 0.060 | 0.016 | 0.531 |
| Total number of observations | 104626 | ||
| Number of reflections | 31627 | 371 | 2378 |
| <I/σ(I)> | 11.7 | 50.4 | 1.4 |
| Completeness [%] | 98.2 | 97.6 | 99.5 |
| Redundancy | 3.3 | 3.3 | 3.2 |
| CC(1/2) | 0.969 | 0.998 | 0.593 |
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. |
