13MM
PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13408
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 | 2024-05-02 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 81.910, 81.910, 135.170 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 27.870 - 2.140 |
| R-factor | 0.1792 |
| Rwork | 0.178 |
| R-free | 0.19330 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7cjm |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.553 |
| 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] | 39.200 | 39.200 | 2.200 |
| High resolution limit [Å] | 2.140 | 9.570 | 2.140 |
| Rmerge | 0.094 | 0.038 | 1.252 |
| Rmeas | 0.096 | 0.039 | 1.285 |
| Rpim | 0.022 | 0.010 | 0.290 |
| Total number of observations | 588316 | 5436 | 42003 |
| Number of reflections | 29637 | 389 | 2153 |
| <I/σ(I)> | 22.9 | 53.5 | 3.2 |
| Completeness [%] | 100.0 | 98 | 100 |
| Redundancy | 19.9 | 14 | 19.5 |
| CC(1/2) | 0.999 | 0.998 | 0.921 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 1.4 M Sodium Maleate pH 6.0 |
