7K6D
SARS-CoV-2 Main Protease Co-Crystal Structure with Telaprevir Determined from Crystals Grown with 40 nL Acoustically Ejected Mpro Droplets at 1.48 A Resolution (Cryo-protected)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-1 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-08-24 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.92 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 109.760, 54.820, 48.240 |
Unit cell angles | 90.00, 101.23, 90.00 |
Refinement procedure
Resolution | 53.830 - 1.480 |
R-factor | 0.1861 |
Rwork | 0.185 |
R-free | 0.21530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7jyc |
RMSD bond length | 0.008 |
RMSD bond angle | 1.086 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.18rc7_3834) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 53.830 | 1.510 |
High resolution limit [Å] | 1.480 | 1.480 |
Rmerge | 0.135 | 3.003 |
Rmeas | 0.142 | 3.229 |
Rpim | 0.045 | |
Number of reflections | 46900 | 2290 |
<I/σ(I)> | 7.7 | 1.2 |
Completeness [%] | 100.0 | 100 |
Redundancy | 10 | 7.2 |
CC(1/2) | 0.997 | 0.352 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7 | 293 | 22% PEG 4000, 100 mM HEPES pH 7.0, 3% DMSO, 1 mM telaprevir |