7L8J
SARS-CoV-2 Main Protease (Mpro) in Complex with Rupintrivir (P21212)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-1 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-11-10 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.9200 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 44.880, 62.090, 107.180 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.400 - 2.450 |
R-factor | 0.2263 |
Rwork | 0.223 |
R-free | 0.28110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6m03 |
RMSD bond length | 0.010 |
RMSD bond angle | 0.878 |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19_4080) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.400 | 2.538 |
High resolution limit [Å] | 2.450 | 2.450 |
Rmerge | 0.125 | 0.524 |
Rpim | 0.058 | 0.237 |
Number of reflections | 11556 | 1145 |
<I/σ(I)> | 10.04 | 3.86 |
Completeness [%] | 99.7 | 99.74 |
Redundancy | 5.7 | 5.8 |
CC(1/2) | 0.992 | 0.926 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 19% (w/v) PEG 3350, 0.1 M Bis-Tris-Methane pH 5.5 and 0.2 M NaCl |