9WOL
The crystal structure of wild-type Papain-Like Protease of SARS-CoV-2 with TDI-016399-NX-1
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL45XU |
| Synchrotron site | SPring-8 |
| Beamline | BL45XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-07-13 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 46.920, 145.150, 60.140 |
| Unit cell angles | 90.00, 99.77, 90.00 |
Refinement procedure
| Resolution | 45.948 - 2.113 |
| Rwork | 0.147 |
| R-free | 0.19680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.452 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.380 | 2.170 |
| High resolution limit [Å] | 2.110 | 2.110 |
| Rmerge | 0.071 | 0.206 |
| Rmeas | 0.086 | 0.262 |
| Rpim | 0.048 | 0.160 |
| Number of reflections | 44654 | 3196 |
| <I/σ(I)> | 15.4 | 4.9 |
| Completeness [%] | 98.6 | 86.4 |
| Redundancy | 5.9 | 4.4 |
| CC(1/2) | 0.998 | 0.952 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.6 | 291 | 0.2 M di-Ammonium tartrate (pH 6.6) and 20% w/v PEG 3350 |
