7SFB
SARS-CoV-2 Main Protease (Mpro) in Complex with ML101
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-01-27 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 45.054, 63.910, 105.770 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.280 - 1.900 |
| R-factor | 0.1858 |
| Rwork | 0.183 |
| R-free | 0.23150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6lze |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.592 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 105.770 | 36.824 | 2.000 |
| High resolution limit [Å] | 1.900 | 6.010 | 1.900 |
| Rmerge | 0.024 | 0.752 | |
| Rmeas | 0.057 | 0.026 | 0.824 |
| Rpim | 0.023 | 0.011 | 0.332 |
| Total number of observations | 142875 | 4702 | 20700 |
| Number of reflections | 24308 | 868 | 3497 |
| <I/σ(I)> | 16.7 | 48.3 | 2.4 |
| Completeness [%] | 98.3 | 97.5 | 98.4 |
| Redundancy | 5.9 | 5.4 | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289.15 | Sitting drops consisted of 0.19 uL A:0.19 uL B: A) 5.5 mg/mL Mpro + 0.5 mM ML101 in in 20 mM Tris pH 7.3 + 2 mM DTT + 5 % DMSO B) 0.1 M di-sodium malonate + 12 % w/v PEG 3350 The cryoprotectant was 30% v/v PEG200 |
