13OC
PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13508
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 | 2024-05-07 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 81.750, 81.750, 134.820 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 34.950 - 1.810 |
| R-factor | 0.1727 |
| Rwork | 0.172 |
| R-free | 0.18580 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7cjm |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.785 |
| 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] | 37.940 | 37.940 | 1.860 |
| High resolution limit [Å] | 1.810 | 8.090 | 1.810 |
| Rmerge | 0.082 | 0.030 | 2.405 |
| Rmeas | 0.084 | 0.031 | 2.467 |
| Rpim | 0.019 | 0.007 | 0.549 |
| Total number of observations | 961920 | 9675 | 70514 |
| Number of reflections | 48222 | 618 | 3520 |
| <I/σ(I)> | 22.2 | 67.8 | 1.4 |
| Completeness [%] | 100.0 | 98.8 | 99.9 |
| Redundancy | 19.9 | 15.7 | 20 |
| CC(1/2) | 1.000 | 1.000 | 0.752 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 1.4 M Sodium Maleate pH 6.0 |
