9ATA
Crystal structure of MERS 3CL protease in complex with a phenylethyl 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 | 2022-10-05 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 49.644, 106.224, 58.245 |
| Unit cell angles | 90.00, 109.06, 90.00 |
Refinement procedure
| Resolution | 24.040 - 1.650 |
| R-factor | 0.1519 |
| Rwork | 0.150 |
| R-free | 0.18780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.976 |
| 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] | 106.220 | 1.690 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.062 | 0.953 |
| Rmeas | 0.067 | 1.029 |
| Rpim | 0.025 | 0.385 |
| Total number of observations | 470099 | 35445 |
| Number of reflections | 68424 | 5024 |
| <I/σ(I)> | 14.8 | 2.1 |
| Completeness [%] | 99.9 | |
| Redundancy | 6.9 | 7.1 |
| CC(1/2) | 0.999 | 0.741 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 30% w/v PEG2000 MME, 150 mM potassium bromide |
