7AWR
Structure of SARS-CoV-2 Main Protease bound to Tegafur
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 | 2020-04-27 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 1.033 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.915, 52.973, 44.763 |
Unit cell angles | 90.00, 102.94, 90.00 |
Refinement procedure
Resolution | 26.490 - 1.340 |
R-factor | 0.1532 |
Rwork | 0.152 |
R-free | 0.19210 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6ynq |
Data reduction software | DIALS |
Data scaling software | DIALS |
Phasing software | PHENIX |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 26.490 | 1.393 |
High resolution limit [Å] | 1.340 | 1.340 |
Number of reflections | 56824 | 5388 |
<I/σ(I)> | 11.78 | |
Completeness [%] | 98.9 | 91.1 |
Redundancy | 3.7 | 3.5 |
CC(1/2) | 0.999 | 0.217 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | PEG 1500 25%, 0.1 M MIB Buffer pH 7.5, 5% DMSO |