13NJ
PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13190
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 | 2024-05-06 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 81.200, 81.200, 135.430 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 34.030 - 2.090 |
| R-factor | 0.1796 |
| Rwork | 0.179 |
| R-free | 0.19850 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7cjm |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.701 |
| 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] | 34.030 | 34.030 | 2.140 |
| High resolution limit [Å] | 2.090 | 9.350 | 2.090 |
| Rmerge | 0.146 | 0.034 | 2.121 |
| Rmeas | 0.150 | 0.035 | 2.173 |
| Rpim | 0.033 | 0.008 | 0.472 |
| Total number of observations | 621969 | 5927 | 46945 |
| Number of reflections | 31256 | 406 | 2270 |
| <I/σ(I)> | 18.9 | 53.3 | 2.2 |
| Completeness [%] | 99.9 | 97.6 | 99.8 |
| Redundancy | 19.9 | 14.6 | 20.7 |
| CC(1/2) | 0.999 | 0.999 | 0.716 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 1.4 M Sodium Maleate pH 6.0 |
