8BFQ
Structure of the apo form of Mpro from SARS-CoV-2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALBA BEAMLINE XALOC |
Synchrotron site | ALBA |
Beamline | XALOC |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-02-22 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97625 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.873, 53.629, 114.688 |
Unit cell angles | 90.00, 100.83, 90.00 |
Refinement procedure
Resolution | 38.680 - 1.863 |
Rwork | 0.192 |
R-free | 0.25340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7k3t |
RMSD bond length | 0.009 |
RMSD bond angle | 1.582 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.680 | 1.980 |
High resolution limit [Å] | 1.860 | 1.860 |
Number of reflections | 43744 | 6693 |
<I/σ(I)> | 10.06 | 1.08 |
Completeness [%] | 97.1 | 92.5 |
Redundancy | 5.92 | 5.64 |
CC(1/2) | 0.998 | 0.595 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 295 | 0.1 M sodium HEPES at pH 7.0 containing 22% PEG 4000 and 3% DMSO |