7K6E
SARS-CoV-2 Main Protease Co-Crystal Structure with Telaprevir Determined from Crystals Grown with 40 nL Acoustically Ejected Mpro Droplets at 1.63 A Resolution (Direct Vitrification)
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 | 109.600, 54.710, 48.040 |
| Unit cell angles | 90.00, 101.23, 90.00 |
Refinement procedure
| Resolution | 53.750 - 1.630 |
| R-factor | 0.2159 |
| Rwork | 0.214 |
| R-free | 0.24530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7jyc |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.900 |
| Data reduction software | AutoProcess |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.18rc7_3834) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.750 | 1.660 |
| High resolution limit [Å] | 1.630 | 1.630 |
| Rmerge | 0.136 | 3.347 |
| Rpim | 0.044 | 1.091 |
| Number of reflections | 34940 | 1827 |
| <I/σ(I)> | 9.2 | 0.7 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 10.3 | 10.3 |
| CC(1/2) | 0.998 | 0.368 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 22% PEG 4000, 100 mM HEPES pH 7.0, 3% DMSO |
