9BNX
Crystal Structure of L50F SARS-CoV-2 Main Protease
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 | 2024-01-25 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.920126 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 122.857, 81.048, 63.826 |
Unit cell angles | 90.00, 90.33, 90.00 |
Refinement procedure
Resolution | 33.830 - 2.480 |
R-factor | 0.2547 |
Rwork | 0.253 |
R-free | 0.29040 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.464 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 33.830 | 2.569 |
High resolution limit [Å] | 2.480 | 2.480 |
Rmerge | 0.185 | |
Number of reflections | 22410 | 2226 |
<I/σ(I)> | 6.81 | 0.55 |
Completeness [%] | 99.8 | 98.74 |
Redundancy | 7.1 | 6.7 |
CC(1/2) | 0.994 | 0.366 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 294 | 0.1 M MES monohydrate, 14% w/v Polyethylene glycol 4,000 |