29OK
PanDDA deposition -- Crystal Structure of SARS-CoV-2 main protease covalently bound to KL_C172
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-11-30 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.92124 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 68.102, 99.674, 104.093 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 71.990 - 1.930 |
| R-factor | 0.22244 |
| Rwork | 0.220 |
| R-free | 0.27104 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7gl7 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.515 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 104.110 | 1.980 |
| High resolution limit [Å] | 1.930 | 1.930 |
| Rmeas | 0.339 | 4.718 |
| Rpim | 0.092 | |
| Number of reflections | 53929 | 3513 |
| <I/σ(I)> | 5.2 | |
| Completeness [%] | 99.8 | 97.38 |
| Redundancy | 13.5 | 14 |
| CC(1/2) | 0.994 | 0.318 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.7 | 293.15 | 11% w/v PEG 4000, 5% DMSO, 0.1M MES pH 6.7 |
