5REF
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z24758179
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 | 112.514, 52.708, 44.455 |
Unit cell angles | 90.00, 103.04, 90.00 |
Refinement procedure
Resolution | 54.810 - 1.610 |
R-factor | 0.2005 |
Rwork | 0.198 |
R-free | 0.24610 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.412 |
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] | 54.860 | 54.860 | 1.640 |
High resolution limit [Å] | 1.610 | 8.680 | 1.610 |
Rmerge | 0.121 | 0.047 | 1.637 |
Rmeas | 0.144 | 0.054 | 2.009 |
Rpim | 0.077 | 0.027 | 1.148 |
Total number of observations | 109850 | 865 | 4540 |
Number of reflections | 32640 | ||
<I/σ(I)> | 4.7 | 17.6 | 0.5 |
Completeness [%] | 99.1 | 99.8 | 98.1 |
Redundancy | 3.4 | 3.8 | 2.7 |
CC(1/2) | 0.994 | 0.996 | 0.258 |
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 |