7SET
SARS-CoV-2 Main Protease (Mpro) in Complex with ML1000
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 | 2020-10-28 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97946 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 45.401, 63.260, 104.857 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.910 - 1.700 |
R-factor | 0.1689 |
Rwork | 0.167 |
R-free | 0.20560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6lze |
RMSD bond length | 0.010 |
RMSD bond angle | 1.604 |
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] | 104.857 | 36.885 | 1.790 |
High resolution limit [Å] | 1.700 | 5.380 | 1.700 |
Rmerge | 0.041 | 0.532 | |
Rmeas | 0.075 | 0.049 | 0.640 |
Rpim | 0.039 | 0.026 | 0.345 |
Total number of observations | 98934 | 3167 | 14360 |
Number of reflections | 32102 | 1043 | 4735 |
<I/σ(I)> | 9.2 | 21.9 | 1.9 |
Completeness [%] | 95.0 | 88.2 | 97 |
Redundancy | 3.1 | 3 | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289.15 | Sitting drops consisted of 0.25 uL A:0.25 uL B: A) 9 mg/mL Mpro + 0.5 mM ML1000 in 50 mM Tris pH 7.3 + 2 mM DTT + 5 % DMSO B) 0.1 M MES pH 6.5 + 15 % w/v PEG 6000 + 5% v/v 2-methyl-2,4-petanediol cryoprotectant was 25% glycerol |