6TAW
3C-like protease from Southampton virus complexed with FMOPL000411a.
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 | 62.922, 89.058, 61.343 |
| Unit cell angles | 90.00, 97.26, 90.00 |
Refinement procedure
| Resolution | 51.170 - 1.410 |
| R-factor | 0.1309 |
| Rwork | 0.128 |
| R-free | 0.17790 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6t1q |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.891 |
| Data reduction software | DIALS |
| 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] | 51.170 | 51.110 | 1.450 |
| High resolution limit [Å] | 1.410 | 6.310 | 1.410 |
| Rmerge | 0.041 | 0.020 | 0.530 |
| Rmeas | 0.049 | 0.023 | 0.688 |
| Rpim | 0.027 | 0.012 | 0.433 |
| Number of reflections | 61836 | 748 | 4148 |
| <I/σ(I)> | 10.4 | 33.7 | 1.1 |
| Completeness [%] | 96.0 | 99.6 | 87.6 |
| Redundancy | 3 | 3.3 | 2.2 |
| CC(1/2) | 0.999 | 0.999 | 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. |
