9ATG
Crystal structure of MERS 3CL protease in complex with a 2,2-difluoro-5-methylbenzo[1,3]dioxole 2-pyrrolidone inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 19-ID |
| Synchrotron site | NSLS-II |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-12-05 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.9786 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 100.892, 57.642, 49.711 |
| Unit cell angles | 90.00, 112.28, 90.00 |
Refinement procedure
| Resolution | 46.000 - 1.750 |
| R-factor | 0.155 |
| Rwork | 0.153 |
| R-free | 0.19870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.095 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.050 | 1.780 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.109 | 1.169 |
| Rmeas | 0.118 | 1.260 |
| Rpim | 0.045 | 0.467 |
| Total number of observations | 179323 | 9953 |
| Number of reflections | 26092 | 1391 |
| <I/σ(I)> | 10.1 | 1.8 |
| Completeness [%] | 97.8 | |
| Redundancy | 6.9 | 7.2 |
| CC(1/2) | 0.997 | 0.687 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 291 | 25% w/v PEG3350, 100 mM Tris, pH 8.5, 200 mM magnesium chloride hexahydrate |
