13QE
PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with DH-0718
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 | 81.630, 81.630, 134.940 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 37.950 - 1.960 |
| R-factor | 0.168 |
| Rwork | 0.167 |
| R-free | 0.19210 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7cjm |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.873 |
| Data reduction software | XDS |
| 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] | 39.070 | 39.070 | 2.010 |
| High resolution limit [Å] | 1.960 | 8.770 | 1.960 |
| Rmerge | 0.081 | 0.026 | 1.512 |
| Rmeas | 0.083 | 0.027 | 1.549 |
| Rpim | 0.019 | 0.007 | 0.338 |
| Total number of observations | 765373 | 7364 | 57857 |
| Number of reflections | 38066 | 490 | 2777 |
| <I/σ(I)> | 25.7 | 76.5 | 2.4 |
| Completeness [%] | 100.0 | 98.3 | 100 |
| Redundancy | 20.1 | 15 | 20.8 |
| CC(1/2) | 1.000 | 0.999 | 0.848 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 1.4 M Sodium Maleate pH 6.0 |
