4WME
Crystal structure of catalytically inactive MERS-CoV 3CL Protease (C148A) in spacegroup C2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-08-22 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 131.695, 91.447, 120.339 |
| Unit cell angles | 90.00, 106.64, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.550 |
| R-factor | 0.18696 |
| Rwork | 0.185 |
| R-free | 0.21552 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2YNA chain A |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.397 |
| Refinement software | REFMAC (5.5.0104) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.590 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.410 | |
| Number of reflections | 197587 | |
| <I/σ(I)> | 27.1 | 2 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 3.8 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 20.3 mg/mL protein; well solution: Morpheus Screen Condition H10, 0.1M Tris-Bis Tris pH 8.5, 0.1M amino acids, 30% v/v ethylene glycol-polyethylene glycol 8000 |
