5RFG
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102372
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 | 113.335, 53.266, 44.411 |
Unit cell angles | 90.00, 103.18, 90.00 |
Refinement procedure
Resolution | 55.170 - 2.320 |
R-factor | 0.2167 |
Rwork | 0.212 |
R-free | 0.30650 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.004 |
RMSD bond angle | 1.247 |
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] | 55.230 | 55.230 | 2.400 |
High resolution limit [Å] | 2.320 | 8.990 | 2.320 |
Rmerge | 0.361 | 0.112 | 1.534 |
Rmeas | 0.422 | 0.131 | 1.783 |
Rpim | 0.215 | 0.066 | 0.897 |
Total number of observations | 41668 | 807 | 4144 |
Number of reflections | 11273 | ||
<I/σ(I)> | 2.6 | 7 | 0.8 |
Completeness [%] | 99.8 | 99.7 | 99.5 |
Redundancy | 3.7 | 3.8 | 3.8 |
CC(1/2) | 0.945 | 0.987 | 0.413 |
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 |