9AT4
Crystal structure of SARS-CoV-2 3CL protease in complex with a methylbicyclo[2.2.1]heptane 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 | 55.300, 98.597, 59.045 |
| Unit cell angles | 90.00, 108.01, 90.00 |
Refinement procedure
| Resolution | 24.650 - 1.350 |
| R-factor | 0.1476 |
| Rwork | 0.146 |
| R-free | 0.17160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.976 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((dev_5243: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.300 | 1.370 |
| High resolution limit [Å] | 1.350 | 1.350 |
| Rmerge | 0.038 | 1.134 |
| Rmeas | 0.041 | 1.225 |
| Rpim | 0.015 | 0.459 |
| Total number of observations | 909962 | 45832 |
| Number of reflections | 131636 | 6536 |
| <I/σ(I)> | 18.7 | 1.6 |
| Completeness [%] | 100.0 | |
| Redundancy | 6.9 | 7 |
| CC(1/2) | 1.000 | 0.734 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 20% w/v PEG3350, 100 mM Bis-Tris propane, pH 7.0, 200 mM sodium formate |
