5RF7
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z316425948_minor
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 | 113.109, 52.815, 44.469 |
Unit cell angles | 90.00, 102.97, 90.00 |
Refinement procedure
Resolution | 55.110 - 1.540 |
R-factor | 0.1822 |
Rwork | 0.180 |
R-free | 0.21690 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.539 |
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] | 55.150 | 55.150 | 1.570 |
High resolution limit [Å] | 1.540 | 8.440 | 1.540 |
Rmerge | 0.088 | 0.066 | 1.083 |
Rmeas | 0.105 | 0.077 | 1.376 |
Rpim | 0.056 | 0.038 | 0.834 |
Total number of observations | 123336 | 938 | 4038 |
Number of reflections | 37659 | ||
<I/σ(I)> | 6.5 | 22.8 | 0.8 |
Completeness [%] | 99.3 | 99.8 | 94.3 |
Redundancy | 3.3 | 3.7 | 2.3 |
CC(1/2) | 0.996 | 0.994 | 0.344 |
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 |