7NBS
Crystal structure of SARS-CoV-2 main protease (Mpro) in complex with the HCV NS3/4A inhibitor telaprevir
This is a non-PDB format compatible entry.
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 | 2020-09-07 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.0332 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 109.690, 54.625, 48.277 |
Unit cell angles | 90.00, 101.40, 90.00 |
Refinement procedure
Resolution | 48.700 - 1.700 |
Rwork | 0.206 |
R-free | 0.25600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6y2e |
RMSD bond length | 0.009 |
RMSD bond angle | 1.665 |
Data scaling software | SCALA (3.3.22) |
Phasing software | MOLREP (11.7.02) |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.748 | 1.790 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.073 | |
Rmeas | 0.079 | |
Rpim | 0.030 | 0.462 |
Number of reflections | 30908 | 4476 |
<I/σ(I)> | 15.6 | 1.8 |
Completeness [%] | 100.0 | 100 |
Redundancy | 6.7 | 6.5 |
CC(1/2) | 0.999 | 0.688 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293.15 | 0.2 M Sodium bromide, 0.1 M Bis-Tris propane pH 7.5, 20% PEG3350 |