6ZRT
Crystal structure of SARS CoV2 main protease in complex with inhibitor Telaprevir
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 | 2020-06-30 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.033200 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 109.678, 54.989, 47.932 |
Unit cell angles | 90.00, 101.42, 90.00 |
Refinement procedure
Resolution | 47.030 - 2.100 |
R-factor | 0.2007 |
Rwork | 0.199 |
R-free | 0.23660 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.594 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.960 | 2.160 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.050 | 0.549 |
Rmeas | 0.054 | 0.594 |
Rpim | 0.021 | 0.226 |
Total number of observations | 105145 | |
Number of reflections | 16331 | 1318 |
<I/σ(I)> | 22.1 | |
Completeness [%] | 99.3 | 98.5 |
Redundancy | 6.4 | 6.7 |
CC(1/2) | 0.999 | 0.910 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.75 | 291 | 100 mM MES pH 6.75 5% DMSO (V/V) 18% PEG 6000 (W/V) 300 uM Telaprevir |