5RGZ
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1343543528 (Mpro-x2600)
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 | 2020-04-21 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.913 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.636, 52.957, 44.541 |
Unit cell angles | 90.00, 102.80, 90.00 |
Refinement procedure
Resolution | 54.920 - 1.520 |
R-factor | 0.1816 |
Rwork | 0.180 |
R-free | 0.20900 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.000 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | REFMAC |
Refinement software | BUSTER (2.10.3 (29-NOV-2019)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 54.930 | 54.930 | 1.550 |
High resolution limit [Å] | 1.520 | 8.330 | 1.520 |
Rmerge | 0.049 | 0.019 | 1.023 |
Rmeas | 0.060 | 0.023 | 1.316 |
Rpim | 0.033 | 0.012 | 0.816 |
Total number of observations | 111299 | 888 | 3673 |
Number of reflections | 38237 | ||
<I/σ(I)> | 8.6 | 36.5 | 0.7 |
Completeness [%] | 96.9 | 99.6 | 88.3 |
Redundancy | 2.9 | 3.3 | 2.1 |
CC(1/2) | 0.998 | 0.996 | 0.426 |
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 pH 6.5 |