5REB
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434899
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 | 113.212, 53.034, 44.302 |
Unit cell angles | 90.00, 102.95, 90.00 |
Refinement procedure
Resolution | 55.170 - 1.680 |
R-factor | 0.1779 |
Rwork | 0.175 |
R-free | 0.22370 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.547 |
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] | 55.220 | 55.220 | 1.710 |
High resolution limit [Å] | 1.680 | 9.050 | 1.680 |
Rmerge | 0.093 | 0.035 | 1.157 |
Rmeas | 0.110 | 0.040 | 1.429 |
Rpim | 0.058 | 0.020 | 0.826 |
Total number of observations | 101967 | 793 | 4209 |
Number of reflections | 29211 | ||
<I/σ(I)> | 6.9 | 25.2 | 0.9 |
Completeness [%] | 99.5 | 99.7 | 95.7 |
Redundancy | 3.5 | 3.8 | 2.9 |
CC(1/2) | 0.997 | 0.998 | 0.328 |
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 |