4WY3
Structure of SARS-3CL protease complex with a phenylbenzoyl (R,S)-N-decalin type inhibitor
Replaces: 4TWXExperimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL44XU |
| Synchrotron site | SPring-8 |
| Beamline | BL44XU |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-12-17 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 0.900 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 108.106, 81.820, 53.243 |
| Unit cell angles | 90.00, 104.69, 90.00 |
Refinement procedure
| Resolution | 30.620 - 1.890 |
| R-factor | 0.27496 |
| Rwork | 0.274 |
| R-free | 0.29891 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3atw |
| Data reduction software | SCALEPACK |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.074 | |
| Number of reflections | 49270 | |
| <I/σ(I)> | 9.4 | 0.8 |
| Completeness [%] | 99.0 | 98.4 |
| Redundancy | 4.1 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 10%(w/v) PEG20000, 100mM MES, 5 mM DTT |
