9ATJ
Crystal structure of MERS 3CL protease in complex with a m-chlorobenzyl 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 | C 1 2 1 |
| Unit cell lengths | 101.219, 58.010, 49.855 |
| Unit cell angles | 90.00, 112.47, 90.00 |
Refinement procedure
| Resolution | 23.820 - 1.400 |
| R-factor | 0.1386 |
| Rwork | 0.137 |
| R-free | 0.16960 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.113 |
| 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] | 49.300 | 1.440 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.050 | 0.825 |
| Rmeas | 0.055 | 0.900 |
| Rpim | 0.021 | 0.353 |
| Total number of observations | 327562 | 15939 |
| Number of reflections | 49448 | 2591 |
| <I/σ(I)> | 15.2 | 2.1 |
| Completeness [%] | 94.3 | |
| Redundancy | 6.6 | 6.2 |
| CC(1/2) | 0.999 | 0.701 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 15% v/v PEG400, 100 mM MES, pH 6.0, 100 mM calcium acetate |
