5REK
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102327
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 | 2020-03-03 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9126 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.504, 52.706, 44.481 |
Unit cell angles | 90.00, 102.91, 90.00 |
Refinement procedure
Resolution | 54.830 - 1.740 |
R-factor | 0.1851 |
Rwork | 0.183 |
R-free | 0.23040 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.410 |
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] | 54.950 | 54.950 | 1.780 |
High resolution limit [Å] | 1.740 | 8.880 | 1.740 |
Rmerge | 0.176 | 0.042 | 1.522 |
Rmeas | 0.206 | 0.050 | 1.832 |
Rpim | 0.105 | 0.026 | 0.997 |
Total number of observations | 93427 | 778 | 4298 |
Number of reflections | 26115 | ||
<I/σ(I)> | 3.9 | 10.8 | 0.8 |
Completeness [%] | 99.2 | 99.2 | 90.9 |
Redundancy | 3.6 | 3.7 | 3.1 |
CC(1/2) | 0.985 | 0.997 | 0.208 |
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 |