7K0F
1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with a deuterated GC376 alpha-ketoamide analog (compound 5)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-1 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-09-02 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9201 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.246, 98.532, 58.962 |
Unit cell angles | 90.00, 108.00, 90.00 |
Refinement procedure
Resolution | 46.360 - 1.650 |
R-factor | 0.1826 |
Rwork | 0.180 |
R-free | 0.22520 |
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_3959) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.360 | 46.360 | 1.680 |
High resolution limit [Å] | 1.650 | 9.040 | 1.650 |
Rmerge | 0.061 | 0.034 | 0.790 |
Total number of observations | 247132 | 1585 | 12140 |
Number of reflections | 70687 | 460 | 3443 |
<I/σ(I)> | 10.7 | 30.9 | 1.6 |
Completeness [%] | 98.3 | 98 | 96.9 |
Redundancy | 3.5 | 3.4 | 3.5 |
CC(1/2) | 0.998 | 0.998 | 0.676 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 28% PEG 2000 MME, 0.1 M Bis-Tris |