4TWW
Structure of SARS-3CL protease complex with a Bromobenzoyl (S,R)-N-decalin type inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2014-02-24 |
| Detector | RIGAKU RAXIS VII |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 |
| Unit cell lengths | 54.890, 59.516, 68.401 |
| Unit cell angles | 93.11, 102.82, 107.30 |
Refinement procedure
| Resolution | 33.068 - 2.420 |
| R-factor | 0.2332 |
| Rwork | 0.232 |
| R-free | 0.26100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Data reduction software | HKL |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.440 |
| High resolution limit [Å] | 2.410 | 2.400 |
| Rmerge | 0.046 | |
| Number of reflections | 31213 | |
| <I/σ(I)> | 37.9 | 9.4 |
| Completeness [%] | 92.7 | 55.6 |
| Redundancy | 1.75 | 1.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 9-11%(w/v) of PEG20000, 100mM MES, 5mM DTT |
