7BAK
Crystal structure of SARS-CoV-2 main protease treated with ebselen
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-08-10 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9795 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.200, 53.780, 44.920 |
Unit cell angles | 90.00, 101.45, 90.00 |
Refinement procedure
Resolution | 48.390 - 2.050 |
R-factor | 0.201 |
Rwork | 0.200 |
R-free | 0.21930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6y2e |
RMSD bond length | 0.007 |
RMSD bond angle | 1.505 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.440 | 48.440 | 2.110 |
High resolution limit [Å] | 2.050 | 8.940 | 2.050 |
Rmerge | 0.048 | 0.031 | 0.688 |
Rmeas | 0.058 | 0.038 | 0.814 |
Rpim | 0.031 | 0.022 | 0.430 |
Number of reflections | 16661 | 207 | 1269 |
<I/σ(I)> | 12.4 | ||
Completeness [%] | 99.5 | 95.3 | 100 |
Redundancy | 3.4 | 3 | 3.5 |
CC(1/2) | 0.998 | 0.998 | 0.699 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 292 | 200mM ammonium chloride, 5%glycerol and 16% polyethylene glycol mw.3350 |