5RFM
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102539
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 | 2020-03-05 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9126 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.529, 53.304, 44.465 |
Unit cell angles | 90.00, 103.23, 90.00 |
Refinement procedure
Resolution | 55.260 - 2.060 |
R-factor | 0.1818 |
Rwork | 0.178 |
R-free | 0.25720 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.517 |
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] | 55.180 | 55.180 | 2.110 |
High resolution limit [Å] | 2.060 | 8.970 | 2.060 |
Rmerge | 0.216 | 0.059 | 1.207 |
Rmeas | 0.255 | 0.070 | 1.438 |
Rpim | 0.134 | 0.036 | 0.771 |
Total number of observations | 58793 | 804 | 4418 |
Number of reflections | 16137 | ||
<I/σ(I)> | 4.5 | 12.9 | 1.5 |
Completeness [%] | 99.8 | 99.7 | 98.3 |
Redundancy | 3.6 | 3.8 | 3.5 |
CC(1/2) | 0.972 | 0.995 | 0.362 |
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 |