7M04
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 21c
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-02-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.299, 98.825, 58.856 |
Unit cell angles | 90.00, 108.00, 90.00 |
Refinement procedure
Resolution | 46.430 - 1.750 |
R-factor | 0.1819 |
Rwork | 0.180 |
R-free | 0.22280 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6xmk |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.710 | 48.710 | 1.780 |
High resolution limit [Å] | 1.750 | 9.090 | 1.750 |
Rmerge | 0.057 | 0.029 | 0.755 |
Total number of observations | 207639 | 1510 | 11644 |
Number of reflections | 60377 | 445 | 3353 |
<I/σ(I)> | 12.2 | 37.6 | 1.8 |
Completeness [%] | 99.7 | 97.5 | 100 |
Redundancy | 3.4 | 3.4 | 3.5 |
CC(1/2) | 0.998 | 0.997 | 0.740 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 20% w/v PEG5000 MME, 100 mM Bis-Tris |