5RH4
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1530425063 (Mpro-x2659)
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 | 2020-04-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.913 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.019, 52.747, 44.650 |
Unit cell angles | 90.00, 102.96, 90.00 |
Refinement procedure
Resolution | 54.580 - 1.340 |
R-factor | 0.1865 |
Rwork | 0.186 |
R-free | 0.20490 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.990 |
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] | 54.570 | 54.570 | 1.360 |
High resolution limit [Å] | 1.340 | 7.340 | 1.340 |
Rmerge | 0.051 | 0.021 | 1.124 |
Rmeas | 0.060 | 0.025 | 1.518 |
Rpim | 0.032 | 0.013 | 1.009 |
Total number of observations | 154708 | 1325 | 2244 |
Number of reflections | 53449 | ||
<I/σ(I)> | 9.1 | 38.6 | 0.4 |
Completeness [%] | 93.7 | 99.9 | 55.4 |
Redundancy | 2.9 | 3.5 | 1.4 |
CC(1/2) | 0.999 | 0.999 | 0.333 |
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 |