8JPQ
SARS-CoV-2 Mpro in complex with D-5-96
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-05-30 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 45.508, 53.876, 114.113 |
| Unit cell angles | 90.00, 101.30, 90.00 |
Refinement procedure
| Resolution | 22.150 - 2.700 |
| R-factor | 0.202 |
| Rwork | 0.199 |
| R-free | 0.25000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.525 |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 22.150 | 2.800 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.071 | 0.352 |
| Number of reflections | 7550 | |
| <I/σ(I)> | 22.61 | |
| Completeness [%] | 99.7 | |
| Redundancy | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.15 M DL - Malic acid |
