4TWY
Structure of SARS-3CL protease complex with a phenylbenzoyl (S,R)-N-decalin type inhibitor
Experimental 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 | 107.834, 82.128, 53.271 |
| Unit cell angles | 90.00, 104.98, 90.00 |
Refinement procedure
| Resolution | 25.330 - 1.600 |
| R-factor | 0.2916 |
| Rwork | 0.290 |
| R-free | 0.31870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3atw |
| Data reduction software | SCALEPACK |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.630 |
| High resolution limit [Å] | 1.600 | 4.340 | 1.600 |
| Rmerge | 0.076 | 0.058 | |
| Total number of observations | 239434 | ||
| Number of reflections | 57490 | ||
| <I/σ(I)> | 10.5 | ||
| Completeness [%] | 97.0 | 78.8 | 96.4 |
| Redundancy | 4.2 | 3.8 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 10%(w/v) of PEG20000, 100mM MES, 5mM DTT |
