8CX9
Structure of the SARS-COV2 PLpro (C111S) in complex with a dimeric Ubv that inhibits activity by an unusual allosteric mechanism
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2021-08-20 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.54184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 54.580, 174.860, 121.560 |
Unit cell angles | 90.00, 95.74, 90.00 |
Refinement procedure
Resolution | 47.790 - 3.500 |
R-factor | 0.2286 |
Rwork | 0.225 |
R-free | 0.26970 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7CJM for the COVID19 PLPro SWISS-MODEL model for the Ubv |
RMSD bond length | 0.005 |
RMSD bond angle | 0.954 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | MLPHARE |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.740 | 3.710 |
High resolution limit [Å] | 3.500 | 3.500 |
Rmerge | 0.124 | 0.377 |
Rmeas | 0.174 | 0.532 |
Rpim | 0.122 | 0.375 |
Number of reflections | 23394 | 2882 |
<I/σ(I)> | 6.4 | 2.5 |
Completeness [%] | 81.9 | 63 |
Redundancy | 3.3 | 3.4 |
CC(1/2) | 0.984 | 0.800 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.3 | 281 | 14.86 mg/ml SARS-CoV2C111S/UbV.CV2.1, 20% PEG 3350, 0.2 M sodium bromide, 0.1 M BIS-TRIS propane (pH 6.3), 50 mM lithium chloride. Cryoprotected in the same buffer plus 30% glycerol |