8TQH
MPI68 bound to Mpro of SARS-CoV-2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-002 |
Temperature [K] | 120 |
Detector technology | PIXEL |
Collection date | 2021-04-13 |
Detector | Bruker PHOTON II |
Wavelength(s) | 1.54301 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 51.823, 80.958, 90.248 |
Unit cell angles | 90.00, 97.04, 90.00 |
Refinement procedure
Resolution | 24.380 - 1.850 |
R-factor | 0.208 |
Rwork | 0.207 |
R-free | 0.22970 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.253 |
Data reduction software | PROTEUM PLUS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 24.380 | 1.916 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.039 | 0.140 |
Rmeas | 0.055 | 0.197 |
Rpim | 0.039 | 0.140 |
Number of reflections | 31170 | 3124 |
<I/σ(I)> | 14.75 | 4.68 |
Completeness [%] | 98.6 | 99.94 |
Redundancy | 4.7 | |
CC(1/2) | 0.998 | 0.958 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 289 | 0.2M Ammonium phosphate dibasic, 17% w/v PEG3350, pH 8.0 |