8F2C
SARS-CoV-2 Main Protease (Mpro) in Complex with ML3006a
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 PILATUS 6M |
Wavelength(s) | 0.979460 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 45.576, 63.846, 104.384 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.980 - 1.950 |
R-factor | 0.19871 |
Rwork | 0.196 |
R-free | 0.26683 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6lze |
RMSD bond length | 0.007 |
RMSD bond angle | 1.515 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.090 | 2.060 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmeas | 0.134 | 1.895 |
Rpim | 0.067 | 0.975 |
Total number of observations | 79313 | 11384 |
Number of reflections | 22645 | 3248 |
<I/σ(I)> | 7.1 | 0.9 |
Completeness [%] | 99.1 | |
Redundancy | 3.5 | 3.5 |
CC(1/2) | 0.996 | 0.312 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 289.15 | Sitting drops consisted of 0.23 uL A:0.23 uL B: A) 5.3 mg/mL Mpro + 0.9 mM ML3006a in in 20 mM Tris pH 7.3 + 3 mM TCEP + 3 % DMSO B) 0.1 M MES pH 6.5, 4% PEG 35000 |