13OZ
PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12541
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 | 84.230, 84.230, 133.400 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 36.470 - 2.760 |
| R-factor | 0.1816 |
| Rwork | 0.180 |
| R-free | 0.21790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7cjm |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.637 |
| 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] | 36.470 | 36.470 | 2.830 |
| High resolution limit [Å] | 2.760 | 12.340 | 2.760 |
| Rmerge | 0.178 | 0.041 | 1.592 |
| Rmeas | 0.183 | 0.043 | 1.632 |
| Rpim | 0.041 | 0.012 | 0.358 |
| Total number of observations | 285744 | 2187 | 21705 |
| Number of reflections | 14620 | 188 | 1059 |
| <I/σ(I)> | 18.4 | 43.3 | 2.6 |
| Completeness [%] | 99.9 | 96 | 100 |
| Redundancy | 19.5 | 11.6 | 20.5 |
| CC(1/2) | 0.999 | 1.000 | 0.847 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 1.4 M Sodium Maleate pH 6.0 |
