5R7Z
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1220452176
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 | 112.090, 52.513, 44.384 |
Unit cell angles | 90.00, 102.94, 90.00 |
Refinement procedure
Resolution | 54.620 - 1.590 |
R-factor | 0.1917 |
Rwork | 0.190 |
R-free | 0.23300 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.487 |
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] | 54.730 | 54.730 | 1.620 |
High resolution limit [Å] | 1.590 | 8.570 | 1.590 |
Rmerge | 0.096 | 0.030 | 1.416 |
Rmeas | 0.114 | 0.035 | 1.759 |
Rpim | 0.060 | 0.018 | 1.021 |
Total number of observations | 114424 | 879 | 4591 |
Number of reflections | 33638 | ||
<I/σ(I)> | 6.2 | 29.3 | 0.6 |
Completeness [%] | 99.3 | 99.8 | 98.1 |
Redundancy | 3.4 | 3.7 | 2.8 |
CC(1/2) | 0.997 | 0.998 | 0.323 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 15% PEG 4K, 5% DMSO |