5C5O
Structure of SARS-3CL protease complex with a phenyl-beta-alanyl (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) | 0.9000 |
| Spacegroup name | P 1 |
| Unit cell lengths | 54.663, 58.662, 68.098 |
| Unit cell angles | 93.73, 103.40, 106.51 |
Refinement procedure
| Resolution | 30.170 - 1.500 |
| R-factor | 0.248 |
| Rwork | 0.247 |
| R-free | 0.27140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| 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 | 1.530 |
| High resolution limit [Å] | 1.500 | 4.070 | 1.500 |
| Rmerge | 0.058 | 0.040 | 0.524 |
| Total number of observations | 262674 | ||
| Number of reflections | 119208 | ||
| <I/σ(I)> | 10.8 | ||
| Completeness [%] | 95.5 | 84.4 | 95.4 |
| Redundancy | 2.2 | 2.1 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 10% (w/v) PEG 20000, 100mM MES, 5mM DTT |
