8PH4
Co-Crystal structure of the SARS-CoV2 main protease Nsp5 with an Uracil-carrying X77-like inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-04-11 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.690, 100.040, 103.370 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.280 - 1.690 |
R-factor | 0.224 |
Rwork | 0.223 |
R-free | 0.24850 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.870 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.280 | 1.790 |
High resolution limit [Å] | 1.690 | 1.690 |
Rmeas | 0.126 | 2.031 |
Number of reflections | 78838 | 12568 |
<I/σ(I)> | 10.76 | 0.93 |
Completeness [%] | 99.5 | |
Redundancy | 7.21 | |
CC(1/2) | 0.998 | 0.381 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 295.15 | 23.5 % PEG 1.500, 0.2 M MIB pH 7.4, 5 % DMSO, 0.025 mM EDTA pH 7.0 |