13PA
PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with PS-4461
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-05-09 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 82.515, 82.515, 133.976 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.870 - 2.760 |
| R-factor | 0.2128 |
| Rwork | 0.211 |
| R-free | 0.24650 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7cjm |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.397 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | DIMPLE |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 133.980 | 133.980 | 2.830 |
| High resolution limit [Å] | 2.760 | 12.340 | 2.760 |
| Rmerge | 0.203 | 0.046 | 2.320 |
| Rmeas | 0.208 | 0.048 | 2.381 |
| Rpim | 0.047 | 0.013 | 0.531 |
| Total number of observations | 270943 | 2565 | 19949 |
| Number of reflections | 14104 | 200 | 1001 |
| <I/σ(I)> | 15.5 | 42.4 | 2.1 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 19.2 | 12.8 | 19.9 |
| CC(1/2) | 0.997 | 0.999 | 0.833 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 1.4 M Sodium Maleate pH 6.0 |
