5RL2
PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-26 (Mpro-x3115)
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 | 2020-05-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9126 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.789, 52.691, 44.462 |
Unit cell angles | 90.00, 103.05, 90.00 |
Refinement procedure
Resolution | 54.940 - 1.480 |
R-factor | 0.1791 |
Rwork | 0.178 |
R-free | 0.19990 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.990 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | REFMAC |
Refinement software | BUSTER (2.10.3 (20-MAY-2020)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 54.940 | 54.940 | 1.510 |
High resolution limit [Å] | 1.480 | 8.100 | 1.480 |
Rmerge | 0.073 | 0.030 | 1.069 |
Rmeas | 0.087 | 0.035 | 1.363 |
Rpim | 0.046 | 0.018 | 0.830 |
Total number of observations | 131550 | 1042 | 4198 |
Number of reflections | 40455 | ||
<I/σ(I)> | 7.9 | 30.7 | 0.8 |
Completeness [%] | 95.6 | 99.4 | 86.3 |
Redundancy | 3.3 | 3.7 | 2.4 |
CC(1/2) | 0.997 | 0.998 | 0.349 |
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 |