8CDC
Native 3CLpro from SARS-CoV-2 at 1.54 A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P13 (MX1) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-02-17 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.976240 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 114.063, 53.485, 44.624 |
Unit cell angles | 90.00, 103.00, 90.00 |
Refinement procedure
Resolution | 43.519 - 1.540 |
Rwork | 0.185 |
R-free | 0.23910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6yb7 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.831 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0403) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.600 | 1.570 |
High resolution limit [Å] | 1.540 | 1.540 |
Rmerge | 0.050 | 0.961 |
Rmeas | 0.054 | 1.136 |
Rpim | 0.030 | 0.621 |
Number of reflections | 38825 | 1885 |
<I/σ(I)> | 15.3 | 1.6 |
Completeness [%] | 100.0 | 100 |
Redundancy | 6.6 | |
CC(1/2) | 0.999 | 0.758 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 20-60 mM ammonium acetate buffer at pH 7.0 and 20-30 % PEG4000 as a precipitant |