7TFR
Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with NBH-2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 293 |
Detector technology | PIXEL |
Collection date | 2021-10-11 |
Detector | DECTRIS EIGER R 4M |
Wavelength(s) | 1.540 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 54.991, 80.969, 88.656 |
Unit cell angles | 90.00, 96.88, 90.00 |
Refinement procedure
Resolution | 27.240 - 1.800 |
R-factor | 0.1592 |
Rwork | 0.158 |
R-free | 0.18110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7n8c |
RMSD bond length | 0.017 |
RMSD bond angle | 1.446 |
Data reduction software | CrysalisPro |
Data scaling software | CrysalisPro |
Phasing software | PHASER |
Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 59.590 | 1.870 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.046 | 0.479 |
Rpim | 0.022 | 0.236 |
Number of reflections | 35735 | 3559 |
<I/σ(I)> | 25.92 | 2.38 |
Completeness [%] | 99.9 | 99.4 |
Redundancy | 5.4 | |
CC(1/2) | 0.991 | 0.817 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.6 | 287 | 18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 |