7ADW
Structure of SARS-CoV-2 Main Protease bound to 2,4'-Dimethylpropiophenone.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, DESY BEAMLINE P11 |
Synchrotron site | PETRA III, DESY |
Beamline | P11 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-05-20 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 1.0332 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.027, 53.416, 44.708 |
Unit cell angles | 90.00, 103.10, 90.00 |
Refinement procedure
Resolution | 43.540 - 1.630 |
R-factor | 0.1974 |
Rwork | 0.196 |
R-free | 0.22870 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6y2e |
RMSD bond length | 0.004 |
RMSD bond angle | 0.671 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.18-3855_9999) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.060 | 1.660 |
High resolution limit [Å] | 1.630 | 1.630 |
Rmerge | 0.095 | 1.883 |
Rmeas | 0.111 | 2.216 |
Rpim | 0.057 | 1.148 |
Number of reflections | 31743 | 1573 |
<I/σ(I)> | 7.6 | 0.7 |
Completeness [%] | 97.6 | 96.6 |
Redundancy | 3.8 | 3.5 |
CC(1/2) | 0.998 | 0.425 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | Co-crystallization with the compounds was achieved by equlibrating a 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. Prior to crystallization compound solutions in DMSO were dried onto the wells of SwissCI 96-well plates. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days. |