6XMK
1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 7j
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 | 2020-06-27 |
Detector | DECTRIS EIGER2 X 9M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.354, 98.631, 58.802 |
Unit cell angles | 90.00, 107.79, 90.00 |
Refinement procedure
Resolution | 28.610 - 1.700 |
R-factor | 0.1807 |
Rwork | 0.179 |
R-free | 0.21160 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6lu7 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (dev_3913) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.690 | 48.690 | 1.730 |
High resolution limit [Å] | 1.700 | 9.000 | 1.700 |
Rmerge | 0.077 | 0.097 | 0.568 |
Total number of observations | 230552 | 1657 | 11116 |
Number of reflections | 64757 | 469 | 3370 |
<I/σ(I)> | 8.6 | 17.7 | 1.7 |
Completeness [%] | 98.2 | 99.1 | 94.8 |
Redundancy | 3.6 | 3.5 | 3.3 |
CC(1/2) | 0.994 | 0.983 | 0.810 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 8 | 293 | 20% (w/v) PEG 6000, 100 mM Tris, 200 mM NaCl |