7SF3
SARS-CoV-2 Main Protease (Mpro) in Complex with ML1006m
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-07-31 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97946 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 45.684, 64.440, 105.449 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.300 - 1.750 |
R-factor | 0.1703 |
Rwork | 0.169 |
R-free | 0.19490 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6lze |
RMSD bond length | 0.012 |
RMSD bond angle | 1.691 |
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] | 105.449 | 37.269 | 1.840 |
High resolution limit [Å] | 1.750 | 5.530 | 1.750 |
Rmerge | 0.036 | 0.836 | |
Rmeas | 0.086 | 0.043 | 0.972 |
Rpim | 0.043 | 0.022 | 0.489 |
Total number of observations | 117206 | 4151 | 17097 |
Number of reflections | 31676 | 1139 | 4572 |
<I/σ(I)> | 9.6 | 24.1 | 1.7 |
Completeness [%] | 98.6 | 99.4 | 98.9 |
Redundancy | 3.7 | 3.6 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289.15 | Sitting drops consisted of 0.18 uL A:0.18 uL B: A) 7 mg/mL Mpro + 1 mM ML1006m in in 20 mM Tris pH 7.3 + 2 mM DTT + 3 % DMSO B) 0.1 M HEPES pH 7.5 + 10% w/v PEG8000 |