5RH9
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4438424255 (Mpro-x2776)
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 | 2020-04-29 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.913 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.742, 52.785, 44.390 |
Unit cell angles | 90.00, 103.02, 90.00 |
Refinement procedure
Resolution | 54.920 - 1.910 |
R-factor | 0.1749 |
Rwork | 0.172 |
R-free | 0.22500 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.000 |
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] | 54.850 | 54.850 | 1.950 |
High resolution limit [Å] | 1.910 | 8.950 | 1.910 |
Rmerge | 0.210 | 0.038 | 2.214 |
Rmeas | 0.247 | 0.045 | 2.591 |
Rpim | 0.129 | 0.023 | 1.325 |
Total number of observations | 69811 | 808 | 4784 |
Number of reflections | 19769 | ||
<I/σ(I)> | 4 | 16.6 | 0.6 |
Completeness [%] | 99.5 | 99.7 | 97.7 |
Redundancy | 3.5 | 3.8 | 3.7 |
CC(1/2) | 0.971 | 0.998 | 0.266 |
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 |