7RNW
SARS-CoV-2 Main Protease in complex with a cyclic peptide inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-06-13 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.360, 201.726, 60.543 |
| Unit cell angles | 90.00, 113.49, 90.00 |
Refinement procedure
| Resolution | 33.620 - 2.350 |
| R-factor | 0.1738 |
| Rwork | 0.171 |
| R-free | 0.23080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7jkv |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.727 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 33.620 | 33.620 | 2.430 |
| High resolution limit [Å] | 2.350 | 9.100 | 2.350 |
| Rmerge | 0.254 | 0.060 | 1.542 |
| Rmeas | 0.275 | 0.065 | 1.667 |
| Rpim | 0.103 | 0.024 | 0.629 |
| Total number of observations | 307728 | 5331 | 29776 |
| Number of reflections | 44063 | 778 | 4328 |
| <I/σ(I)> | 6.4 | 21.8 | 1.4 |
| Completeness [%] | 99.9 | 98.3 | 99.6 |
| Redundancy | 7 | 6.9 | 6.9 |
| CC(1/2) | 0.989 | 0.997 | 0.512 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 22% PEG 3350, 0.1M Bis-Tris pH 6.0, 0.3M NaCl |
