5RE9
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434836
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 | 2020-02-26 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9126 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.706, 52.645, 44.480 |
Unit cell angles | 90.00, 102.87, 90.00 |
Refinement procedure
Resolution | 54.940 - 1.720 |
R-factor | 0.1701 |
Rwork | 0.167 |
R-free | 0.22480 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.434 |
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] | 55.010 | 55.010 | 1.750 |
High resolution limit [Å] | 1.720 | 8.950 | 1.720 |
Rmerge | 0.082 | 0.024 | 1.488 |
Rmeas | 0.097 | 0.028 | 1.793 |
Rpim | 0.050 | 0.014 | 0.979 |
Total number of observations | 95901 | 795 | 4401 |
Number of reflections | 26714 | ||
<I/σ(I)> | 8 | 36 | 0.7 |
Completeness [%] | 98.7 | 99.7 | 97 |
Redundancy | 3.6 | 3.8 | 3.1 |
CC(1/2) | 0.998 | 0.998 | 0.294 |
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 |