5REO
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102578
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 | 112.394, 52.591, 44.385 |
Unit cell angles | 90.00, 103.04, 90.00 |
Refinement procedure
Resolution | 54.750 - 1.880 |
R-factor | 0.1706 |
Rwork | 0.168 |
R-free | 0.22680 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.506 |
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] | 54.840 | 54.840 | 1.930 |
High resolution limit [Å] | 1.880 | 8.830 | 1.880 |
Rmerge | 0.211 | 0.052 | 1.515 |
Rmeas | 0.248 | 0.061 | 1.822 |
Rpim | 0.128 | 0.030 | 0.987 |
Total number of observations | 72571 | 821 | 4538 |
Number of reflections | 20626 | ||
<I/σ(I)> | 4.5 | 13.2 | 1.3 |
Completeness [%] | 99.6 | 99.7 | 97.7 |
Redundancy | 3.5 | 3.8 | 3.4 |
CC(1/2) | 0.979 | 0.995 | 0.231 |
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 |