7LZZ
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 5c
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 | C 1 2 1 |
Unit cell lengths | 114.105, 53.102, 46.274 |
Unit cell angles | 90.00, 102.55, 90.00 |
Refinement procedure
Resolution | 34.520 - 2.000 |
R-factor | 0.175 |
Rwork | 0.172 |
R-free | 0.22900 |
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] | 47.930 | 47.930 | 2.050 |
High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
Rmerge | 0.098 | 0.052 | 0.712 |
Total number of observations | 63972 | 749 | 4797 |
Number of reflections | 18397 | 223 | 1336 |
<I/σ(I)> | 7.5 | 20 | 1.8 |
Completeness [%] | 99.9 | 99.5 | 99.9 |
Redundancy | 3.5 | 3.4 | 3.6 |
CC(1/2) | 0.995 | 0.993 | 0.684 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 10% w/v PEG3350, 100 mM HEPES, 200 L-proline |