8F2D
SARS-CoV-2 Main Protease (Mpro) in Complex with ML4006a
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 | 2022-10-29 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97946 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 45.396, 64.293, 105.637 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.110 - 1.950 |
R-factor | 0.19882 |
Rwork | 0.196 |
R-free | 0.25211 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6lze |
RMSD bond length | 0.008 |
RMSD bond angle | 1.500 |
Data reduction software | DIALS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.110 | 2.000 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.150 | 1.276 |
Rmeas | 0.176 | 1.501 |
Rpim | 0.089 | 0.774 |
Total number of observations | 6259 | |
Number of reflections | 22625 | 1582 |
<I/σ(I)> | 5.5 | 1.5 |
Completeness [%] | 97.6 | |
Redundancy | 4 | 4 |
CC(1/2) | 0.961 | 0.152 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 289.15 | Sitting drops consisted of 0.23 uL A:0.23 uL B: A) 5.3 mg/mL Mpro + 0.9 mM ML4006a in in 20 mM Tris pH 7.3 + 3 mM TCEP + 3 % DMSO B) 0.1 M HEPES pH 7.5, 6% PEG 20000 |