5SMM
PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework -- Crystal structure of SARS-CoV-2 main protease in complex with Z1633315555 (Mpro-IBM0058)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-11-26 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91263 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.124, 53.041, 44.382 |
Unit cell angles | 90.00, 102.90, 90.00 |
Refinement procedure
Resolution | 55.130 - 1.580 |
R-factor | 0.1926 |
Rwork | 0.191 |
R-free | 0.23110 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.439 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.7) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 55.140 | 55.140 | 1.610 |
High resolution limit [Å] | 1.580 | 8.650 | 1.580 |
Rmerge | 0.097 | 0.027 | 1.490 |
Rmeas | 0.117 | 0.032 | 1.836 |
Rpim | 0.064 | 0.017 | 1.060 |
Total number of observations | 112236 | 792 | 5034 |
Number of reflections | 35161 | ||
<I/σ(I)> | 12.2 | 84.2 | 0.8 |
Completeness [%] | 99.7 | 99.8 | 99.1 |
Redundancy | 3.2 | 3.4 | 2.9 |
CC(1/2) | 0.997 | 0.999 | 0.269 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5 |