6M2Q
SARS-CoV-2 3CL protease (3CL pro) apo structure (space group C21)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-02-17 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.868, 53.600, 44.705 |
| Unit cell angles | 90.00, 101.25, 90.00 |
Refinement procedure
| Resolution | 38.423 - 1.700 |
| R-factor | 0.177 |
| Rwork | 0.175 |
| R-free | 0.20400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.680 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (2.5.6) |
| Refinement software | PHENIX (1.17.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.760 |
| High resolution limit [Å] | 1.700 | 3.660 | 1.700 |
| Rmerge | 0.077 | 0.044 | 0.901 |
| Rmeas | 0.084 | 0.048 | 0.976 |
| Rpim | 0.032 | 0.018 | 0.371 |
| Total number of observations | 196868 | ||
| Number of reflections | 29174 | 3031 | 2870 |
| <I/σ(I)> | 4 | ||
| Completeness [%] | 99.0 | 99.9 | 98.3 |
| Redundancy | 6.7 | 6.5 | 6.7 |
| CC(1/2) | 0.998 | 0.790 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 100mM MES, pH5.8, 10% PEG6000, 3% DMSO, 1mM DTT |
