7QT5
Room temperature In-situ SARS-CoV-2 MPRO with bound Z31792168
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 | 2020-05-19 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 1.0 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 114.773, 54.595, 45.313 |
Unit cell angles | 90.00, 101.48, 90.00 |
Refinement procedure
Resolution | 44.420 - 2.260 |
Rwork | 0.168 |
R-free | 0.23130 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7aeh |
RMSD bond length | 0.011 |
RMSD bond angle | 1.691 |
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] | 44.420 | 2.340 |
High resolution limit [Å] | 2.260 | 2.260 |
Rmerge | 1.700 | 1.956 |
Rmeas | 0.184 | 2.110 |
Rpim | 0.067 | 0.767 |
Number of reflections | 12834 | 1277 |
<I/σ(I)> | 9.9 | |
Completeness [%] | 98.6 | 99.6 |
Redundancy | 7 | 7 |
CC(1/2) | 0.994 | 0.425 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.5 | 293 | 11% (v/v) PEG 4K, 5% (v/v) DMSO, 0.1 M MES pH 6.5 |