5REE
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2217052426
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 | 2020-02-27 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9126 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.058, 52.901, 44.343 |
Unit cell angles | 90.00, 102.72, 90.00 |
Refinement procedure
Resolution | 47.740 - 1.770 |
R-factor | 0.1861 |
Rwork | 0.183 |
R-free | 0.24240 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.482 |
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] | 47.700 | 47.700 | 1.860 |
High resolution limit [Å] | 1.770 | 5.590 | 1.770 |
Rmerge | 0.170 | 0.045 | 1.930 |
Rmeas | 0.197 | 0.053 | 2.256 |
Rpim | 0.099 | 0.027 | 1.152 |
Total number of observations | 93960 | 3020 | 13246 |
Number of reflections | 25091 | ||
<I/σ(I)> | 4.5 | 13.6 | 0.6 |
Completeness [%] | 99.8 | 99.7 | 99.9 |
Redundancy | 3.7 | 3.6 | 3.6 |
CC(1/2) | 0.994 | 0.997 | 0.363 |
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 |