5REC
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1587220559
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 | 112.398, 52.720, 44.400 |
Unit cell angles | 90.00, 102.89, 90.00 |
Refinement procedure
Resolution | 54.780 - 1.730 |
R-factor | 0.1853 |
Rwork | 0.183 |
R-free | 0.23710 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.456 |
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] | 54.840 | 54.840 | 1.760 |
High resolution limit [Å] | 1.730 | 8.820 | 1.730 |
Rmerge | 0.121 | 0.047 | 1.425 |
Rmeas | 0.143 | 0.054 | 1.730 |
Rpim | 0.075 | 0.027 | 0.965 |
Total number of observations | 93440 | 825 | 4504 |
Number of reflections | 26494 | ||
<I/σ(I)> | 5.9 | 26.7 | 0.7 |
Completeness [%] | 99.6 | 99.7 | 97.5 |
Redundancy | 3.5 | 3.8 | 3.1 |
CC(1/2) | 0.996 | 0.997 | 0.315 |
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 |