8AJ0
Mpro of SARS COV-2 in complex with the RK-90 inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, DESY BEAMLINE P11 |
Synchrotron site | PETRA III, DESY |
Beamline | P11 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-05-28 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.0332 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.253, 54.376, 114.192 |
Unit cell angles | 90.00, 101.38, 90.00 |
Refinement procedure
Resolution | 48.959 - 2.519 |
Rwork | 0.186 |
R-free | 0.26610 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6y2e |
RMSD bond length | 0.008 |
RMSD bond angle | 1.671 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.959 | 2.610 |
High resolution limit [Å] | 2.519 | 2.520 |
Number of reflections | 18391 | 1790 |
<I/σ(I)> | 6.4 | |
Completeness [%] | 98.6 | |
Redundancy | 4.9 | |
CC(1/2) | 0.988 | 0.599 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 0.1MMES pH 6, 0.2MSodium chloride, 20% w/vPEG 6000, 10% v/vEthylene glycol |