5RFL
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102389
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 | 112.043, 52.569, 44.672 |
Unit cell angles | 90.00, 103.02, 90.00 |
Refinement procedure
Resolution | 54.580 - 1.640 |
R-factor | 0.1863 |
Rwork | 0.184 |
R-free | 0.22470 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.474 |
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] | 54.630 | 54.630 | 1.670 |
High resolution limit [Å] | 1.640 | 8.840 | 1.640 |
Rmerge | 0.134 | 0.047 | 1.439 |
Rmeas | 0.158 | 0.055 | 1.778 |
Rpim | 0.083 | 0.028 | 1.026 |
Total number of observations | 104973 | 817 | 4310 |
Number of reflections | 30955 | ||
<I/σ(I)> | 4.8 | 17.8 | 0.6 |
Completeness [%] | 99.4 | 99.7 | 98.2 |
Redundancy | 3.4 | 3.8 | 2.8 |
CC(1/2) | 0.994 | 0.996 | 0.272 |
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 |