7NT3
Crystal structure of SARS CoV2 main protease in complex with FSCU015
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-12-21 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.000031 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 68.005, 101.348, 103.982 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.302 - 2.325 |
Rwork | 0.206 |
R-free | 0.27090 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.474 |
Data reduction software | Aimless (0.7.4) |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.620 | 2.410 |
High resolution limit [Å] | 2.320 | 2.320 |
Rmerge | 0.165 | 1.748 |
Rmeas | 0.184 | 1.956 |
Rpim | 0.081 | 0.866 |
Number of reflections | 31612 | 3014 |
<I/σ(I)> | 9.3 | |
Completeness [%] | 99.8 | |
Redundancy | 9.3 | 9.6 |
CC(1/2) | 0.997 | 0.606 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1 M MES pH 6.5 15% w/v PEG 6000 5% v/v MPD Compound stock FSP006 100 mM in 100% DMSO Crystals were soaked for 3 hours with final concentration of 10 mM FSCU015 by adding the stock to crystallisation drops in a 1/10 ratio yielding 10% (V/V) final DMSO concentration. |