7QT9
Room temperature In-situ SARS-CoV-2 MPRO with bound Z4439011584
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 298 |
Detector technology | PIXEL |
Collection date | 2020-05-06 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 1.0 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 45.199, 54.485, 115.725 |
Unit cell angles | 90.00, 101.09, 90.00 |
Refinement procedure
Resolution | 56.846 - 2.430 |
Rwork | 0.150 |
R-free | 0.20030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7aeh |
RMSD bond length | 0.013 |
RMSD bond angle | 1.903 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 56.846 | 2.520 |
High resolution limit [Å] | 2.430 | 2.430 |
Rmerge | 0.166 | 1.241 |
Rmeas | 1.380 | |
Rpim | 0.073 | 0.578 |
Number of reflections | 10345 | 1038 |
<I/σ(I)> | 10.8 | |
Completeness [%] | 97.9 | 97.7 |
Redundancy | 5.9 | 5.9 |
CC(1/2) | 0.987 | 0.305 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.5 | 298 | 11% (v/v) PEG 4K, 5% (v/v) DMSO, 0.1 M MES pH 6.5 |