7JST
Crystal structure of SARS-CoV-2 3CL in apo form
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 | 2020-06-14 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.979 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 98.659, 81.982, 51.801 |
Unit cell angles | 90.00, 114.95, 90.00 |
Refinement procedure
Resolution | 46.970 - 1.850 |
R-factor | 0.1708 |
Rwork | 0.168 |
R-free | 0.19610 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.832 |
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] | 60.400 | 1.880 |
High resolution limit [Å] | 1.850 | 1.850 |
Number of reflections | 31726 | 3219 |
<I/σ(I)> | 13.4 | |
Completeness [%] | 98.9 | 97.4 |
Redundancy | 6.8 | 6.5 |
CC(1/2) | 0.990 | 0.950 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 6 | 277 | 0.1 M sodium phosphate-monobasic, 0.1 MES, and 20% (w/v) PEG 4000 |