7K0E
1.90 A resolution structure of SARS-CoV-2 3CL protease in complex with deuterated GC376
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 | 2020-08-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.122, 98.831, 58.946 |
Unit cell angles | 90.00, 107.78, 90.00 |
Refinement procedure
Resolution | 37.090 - 1.900 |
R-factor | 0.1834 |
Rwork | 0.181 |
R-free | 0.23020 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6xmk |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (dev_3951) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.420 | 49.420 | 1.940 |
High resolution limit [Å] | 1.900 | 9.110 | 1.900 |
Rmerge | 0.074 | 0.046 | 0.565 |
Total number of observations | 163367 | 1580 | 10648 |
Number of reflections | 46687 | 450 | 2976 |
<I/σ(I)> | 8.8 | 22.3 | 2 |
Completeness [%] | 98.6 | 98.9 | 100 |
Redundancy | 3.5 | 3.5 | 3.6 |
CC(1/2) | 0.996 | 0.995 | 0.845 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 25% (w/v) PEG 3350, 0.1 M Hepes, 0.2 M ammonium acetate |