5RER
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102615
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 | 2020-03-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9126 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.552, 52.739, 44.111 |
Unit cell angles | 90.00, 102.71, 90.00 |
Refinement procedure
Resolution | 54.900 - 1.880 |
R-factor | 0.1904 |
Rwork | 0.187 |
R-free | 0.25260 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.576 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 54.910 | 54.910 | 1.920 |
High resolution limit [Å] | 1.880 | 9.020 | 1.880 |
Rmerge | 0.211 | 0.041 | 1.609 |
Rmeas | 0.249 | 0.047 | 1.895 |
Rpim | 0.130 | 0.023 | 0.987 |
Total number of observations | 73738 | 792 | 4818 |
Number of reflections | 20626 | ||
<I/σ(I)> | 3.8 | 15.1 | 0.7 |
Completeness [%] | 99.8 | 99.7 | 98.7 |
Redundancy | 3.6 | 3.9 | 3.7 |
CC(1/2) | 0.985 | 0.998 | 0.358 |
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 |