7UUG
SARS-CoV-2 Main Protease S144A (Mpro S144A) in Complex with ML1006a
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 | 2022-03-08 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97946 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 63.613, 45.462, 104.749 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.940 - 2.000 |
R-factor | 0.1853 |
Rwork | 0.182 |
R-free | 0.24040 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6lze |
RMSD bond length | 0.008 |
RMSD bond angle | 1.591 |
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] | 104.749 | 34.916 | 2.110 |
High resolution limit [Å] | 2.000 | 6.320 | 2.000 |
Rmerge | 0.026 | 1.269 | |
Rmeas | 0.067 | 0.029 | 1.374 |
Rpim | 0.026 | 0.012 | 0.521 |
Total number of observations | 142206 | 4427 | 20933 |
Number of reflections | 21242 | 764 | 3047 |
<I/σ(I)> | 13.2 | 40.3 | 1.5 |
Completeness [%] | 99.9 | 99.4 | 100 |
Redundancy | 6.7 | 5.8 | 6.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 289.15 | Sitting drops consisted of 0.19 uL A:0.19 uL B: A) 5.1 mg/mL Mpro S144A + 0.9 mM ML1006a in in 20 mM Tris pH 7.3 + 3 mM TCEP + 3 % DMSO B) 0.1 M MES pH 6.5, 10% PEG20000 |