5RH0
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1286870272 (Mpro-x2608)
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 | 2020-04-21 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.913 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.365, 52.995, 44.710 |
Unit cell angles | 90.00, 102.66, 90.00 |
Refinement procedure
Resolution | 54.820 - 1.916 |
R-factor | 0.1975 |
Rwork | 0.195 |
R-free | 0.24050 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.960 |
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 | Inner shell | Outer shell | |
Low resolution limit [Å] | 54.820 | 54.820 | 2.020 |
High resolution limit [Å] | 1.920 | 6.060 | 1.920 |
Rmerge | 0.092 | 0.050 | 1.375 |
Rmeas | 0.110 | 0.060 | 1.629 |
Rpim | 0.059 | 0.033 | 0.866 |
Total number of observations | 66660 | 2061 | 9909 |
Number of reflections | 19807 | ||
<I/σ(I)> | 7.1 | 21.8 | 1 |
Completeness [%] | 99.7 | 99.3 | 99.9 |
Redundancy | 3.4 | 3.1 | 3.4 |
CC(1/2) | 0.996 | 0.995 | 0.372 |
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 |