5RH1
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2010253653 (Mpro-x2643)
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 | 2020-04-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.913 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.475, 52.980, 44.715 |
Unit cell angles | 90.00, 102.63, 90.00 |
Refinement procedure
Resolution | 54.880 - 1.960 |
R-factor | 0.1869 |
Rwork | 0.184 |
R-free | 0.24290 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.970 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | REFMAC |
Refinement software | BUSTER (2.10.3 (29-NOV-2019)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 54.940 | 2.010 |
High resolution limit [Å] | 1.960 | 1.960 |
Rmerge | 0.156 | 1.415 |
Rmeas | 0.185 | 1.661 |
Rpim | 0.097 | 0.858 |
Total number of observations | 11115 | 1578 |
Number of reflections | 18548 | 1249 |
<I/σ(I)> | 4.2 | 3.3 |
Completeness [%] | 99.7 | 97.2 |
Redundancy | 3.6 | 3.6 |
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 |