7JW8
Crystal structure of SARS-CoV-2 3CL protease in complex with compound 4 in space group P1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-05-07 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.979 |
Spacegroup name | P 1 |
Unit cell lengths | 63.539, 67.807, 93.570 |
Unit cell angles | 75.24, 79.31, 67.86 |
Refinement procedure
Resolution | 90.030 - 1.840 |
R-factor | 0.1876 |
Rwork | 0.183 |
R-free | 0.22720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7jt7 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.844 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 90.030 | 1.860 |
High resolution limit [Å] | 1.840 | 1.840 |
Rmerge | 0.110 | 0.750 |
Number of reflections | 113189 | 3384 |
<I/σ(I)> | 5.7 | |
Completeness [%] | 97.6 | 94 |
Redundancy | 3.6 | |
CC(1/2) | 0.990 | 0.860 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 6.5 | 277 | 0.1 M BIS-TRIS and 20% (w/v) PEG MME 5000 |