8E5C
Crystal Structure of SARS CoV-2 Mpro mutant L50F with Nirmatrelvir captured in two conformational states
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-04-15 |
Detector | RIGAKU HyPix-6000HE |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 45.129, 63.693, 105.323 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.410 - 2.200 |
R-factor | 0.1985 |
Rwork | 0.196 |
R-free | 0.25380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7l0d |
RMSD bond length | 0.004 |
RMSD bond angle | 1.074 |
Data reduction software | CrysalisPro |
Data scaling software | CrysalisPro |
Phasing software | PHASER (1.19.2_4158) |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.410 | 2.279 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.086 | 0.364 |
Rmeas | 0.122 | 0.515 |
Rpim | 0.087 | 0.364 |
Number of reflections | 16012 | 1546 |
<I/σ(I)> | 7.25 | 1.95 |
Completeness [%] | 99.8 | 99.55 |
Redundancy | 2 | 2 |
CC(1/2) | 0.988 | 0.707 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5 |