7T42
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 2c
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 19-ID |
Synchrotron site | NSLS-II |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-07-29 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.102, 98.569, 58.691 |
Unit cell angles | 90.00, 107.72, 90.00 |
Refinement procedure
Resolution | 36.970 - 1.600 |
R-factor | 0.182 |
Rwork | 0.180 |
R-free | 0.21200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6xmk |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.7) |
Phasing software | PHASER |
Refinement software | PHENIX (DEV_4302) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.280 | 1.630 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.088 | 1.110 |
Number of reflections | 78397 | 3894 |
<I/σ(I)> | 9.7 | |
Completeness [%] | 99.7 | 99.6 |
Redundancy | 6.8 | 6.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 25% (w/v) PEG 1500, 100 mM PCTP |