5RFI
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102353
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 | 112.157, 52.936, 44.403 |
Unit cell angles | 90.00, 103.03, 90.00 |
Refinement procedure
Resolution | 54.640 - 1.690 |
R-factor | 0.1957 |
Rwork | 0.193 |
R-free | 0.24230 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.363 |
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] | 54.660 | 54.660 | 1.720 |
High resolution limit [Å] | 1.690 | 9.100 | 1.690 |
Rmerge | 0.116 | 0.027 | 1.412 |
Rmeas | 0.139 | 0.031 | 1.729 |
Rpim | 0.074 | 0.016 | 0.980 |
Total number of observations | 93140 | 748 | 4080 |
Number of reflections | 28100 | ||
<I/σ(I)> | 5.3 | 20.7 | 0.7 |
Completeness [%] | 98.5 | 99.7 | 96.9 |
Redundancy | 3.3 | 3.7 | 2.9 |
CC(1/2) | 0.995 | 0.999 | 0.379 |
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 |