8R5J
Crystal structure of MERS-CoV main protease
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-09-22 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 0.9212 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 87.111, 94.467, 153.968 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 18.950 - 1.898 |
| R-factor | 0.2228 |
| Rwork | 0.222 |
| R-free | 0.24220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.960 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4 (20-OCT-2021)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 18.950 | 1.910 |
| High resolution limit [Å] | 1.898 | 1.900 |
| Number of reflections | 50313 | 2416 |
| <I/σ(I)> | 11.5 | |
| Completeness [%] | 99.8 | |
| Redundancy | 13.6 | |
| CC(1/2) | 1.000 | 0.300 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2M Sodium malonate dibasic monohydrate, 20% w/v PEG 3350 |
