7AQI
Structure of SARS-CoV-2 Main Protease bound to Ifenprodil
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 | 2020-04-06 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0332 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.185, 52.987, 44.688 |
Unit cell angles | 90.00, 103.02, 90.00 |
Refinement procedure
Resolution | 47.810 - 1.700 |
R-factor | 0.2273 |
Rwork | 0.226 |
R-free | 0.26560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6yb7 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.810 | 1.761 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.847 | |
Rmeas | 0.992 | |
Number of reflections | 28082 | 2719 |
<I/σ(I)> | 4.35 | 0.95 |
Completeness [%] | 98.5 | 96.59 |
Redundancy | 3.6 | 3.7 |
CC(1/2) | 0.992 | 0.222 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | COUNTER-DIFFUSION | 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. |