5RFU
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102121
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 | 112.518, 52.659, 44.542 |
Unit cell angles | 90.00, 102.95, 90.00 |
Refinement procedure
Resolution | 54.830 - 1.530 |
R-factor | 0.177 |
Rwork | 0.175 |
R-free | 0.20980 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.594 |
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] | 54.830 | 54.830 | 1.560 |
High resolution limit [Å] | 1.530 | 8.380 | 1.530 |
Rmerge | 0.094 | 0.023 | 1.023 |
Rmeas | 0.112 | 0.027 | 1.301 |
Rpim | 0.060 | 0.014 | 0.788 |
Total number of observations | 125191 | 964 | 4280 |
Number of reflections | 38106 | ||
<I/σ(I)> | 6.8 | 28 | 0.8 |
Completeness [%] | 99.2 | 99.8 | 94.5 |
Redundancy | 3.3 | 3.7 | 2.4 |
CC(1/2) | 0.997 | 0.999 | 0.352 |
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 |