7K3T
Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) at 1.2 A Resolution and a Possible Capture of Zinc Binding Intermediate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-2 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-06-13 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 44.784, 52.931, 111.273 |
| Unit cell angles | 90.00, 100.07, 90.00 |
Refinement procedure
| Resolution | 27.390 - 1.200 |
| R-factor | 0.1367 |
| Rwork | 0.135 |
| R-free | 0.16740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6yb7 |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.206 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.21) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 27.390 | 27.390 | 1.220 |
| High resolution limit [Å] | 1.200 | 6.570 | 1.200 |
| Rmerge | 0.094 | 0.045 | 0.869 |
| Rmeas | 0.103 | 0.050 | 0.974 |
| Rpim | 0.042 | 0.021 | 0.428 |
| Total number of observations | 484488 | 3094 | 11175 |
| Number of reflections | 78254 | 514 | 2561 |
| <I/σ(I)> | 11.6 | 32 | 1.6 |
| Completeness [%] | 97.8 | 97.9 | 64.5 |
| Redundancy | 6.2 | 6 | 4.4 |
| CC(1/2) | 0.997 | 0.996 | 0.673 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 20% PEG 3350, 0.1 M MES pH 6.5, 5% DMSO |
