5RFF
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102704
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 | 112.943, 52.908, 44.529 |
Unit cell angles | 90.00, 103.09, 90.00 |
Refinement procedure
Resolution | 55.000 - 1.780 |
R-factor | 0.1947 |
Rwork | 0.192 |
R-free | 0.24740 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.371 |
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] | 54.970 | 54.970 | 1.810 |
High resolution limit [Å] | 1.780 | 9.070 | 1.780 |
Rmerge | 0.185 | 0.039 | 1.558 |
Rmeas | 0.217 | 0.046 | 1.859 |
Rpim | 0.113 | 0.023 | 0.997 |
Total number of observations | 89705 | 784 | 4531 |
Number of reflections | 24624 | ||
<I/σ(I)> | 4.5 | 16.6 | 0.6 |
Completeness [%] | 99.8 | 98.6 | 97.8 |
Redundancy | 3.6 | 3.9 | 3.3 |
CC(1/2) | 0.988 | 0.998 | 0.321 |
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 |