5RFK
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102575
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 | 112.854, 52.919, 44.942 |
Unit cell angles | 90.00, 103.14, 90.00 |
Refinement procedure
Resolution | 54.950 - 1.750 |
R-factor | 0.1898 |
Rwork | 0.188 |
R-free | 0.23480 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.456 |
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] | 54.740 | 54.740 | 1.780 |
High resolution limit [Å] | 1.740 | 9.060 | 1.740 |
Rmerge | 0.181 | 0.054 | 1.704 |
Rmeas | 0.214 | 0.063 | 2.059 |
Rpim | 0.112 | 0.031 | 1.135 |
Total number of observations | 91678 | 797 | 4276 |
Number of reflections | 26093 | ||
<I/σ(I)> | 4.2 | 15.5 | 0.6 |
Completeness [%] | 99.5 | 99.7 | 95.7 |
Redundancy | 3.5 | 3.9 | 3.1 |
CC(1/2) | 0.989 | 0.996 | 0.329 |
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 |