5RF2
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1741969146
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 | 2020-03-06 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9126 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.671, 52.715, 44.725 |
Unit cell angles | 90.00, 102.96, 90.00 |
Refinement procedure
Resolution | 54.900 - 1.530 |
R-factor | 0.1837 |
Rwork | 0.182 |
R-free | 0.22160 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.511 |
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] | 54.880 | 54.880 | 1.560 |
High resolution limit [Å] | 1.530 | 8.380 | 1.530 |
Rmerge | 0.094 | 0.020 | 1.267 |
Rmeas | 0.112 | 0.023 | 1.614 |
Rpim | 0.060 | 0.012 | 0.983 |
Total number of observations | 123482 | 959 | 4199 |
Number of reflections | 38254 | ||
<I/σ(I)> | 6.1 | 28.6 | 0.6 |
Completeness [%] | 99.0 | 99.8 | 95.3 |
Redundancy | 3.2 | 3.7 | 2.3 |
CC(1/2) | 0.997 | 0.999 | 0.332 |
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 |