7RVQ
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI16
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 120 |
Detector technology | PIXEL |
Collection date | 2021-03-23 |
Detector | Bruker PHOTON II |
Wavelength(s) | 1.54374 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 56.339, 81.552, 86.172 |
Unit cell angles | 90.00, 97.50, 90.00 |
Refinement procedure
Resolution | 24.910 - 2.480 |
R-factor | 0.2427 |
Rwork | 0.239 |
R-free | 0.32220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7jpy |
RMSD bond length | 0.010 |
RMSD bond angle | 1.252 |
Data reduction software | PROTEUM PLUS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 24.910 | 2.580 |
High resolution limit [Å] | 2.470 | 2.470 |
Number of reflections | 13595 | 1309 |
<I/σ(I)> | 3.5 | |
Completeness [%] | 98.1 | |
Redundancy | 8.9 | |
CC(1/2) | 0.974 | 0.501 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 289 | 0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0 |