13NG
PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12572
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 | 82.380, 82.380, 135.150 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.540 - 2.350 |
| R-factor | 0.1753 |
| Rwork | 0.174 |
| R-free | 0.20030 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7cjm |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.603 |
| 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] | 34.490 | 34.490 | 2.410 |
| High resolution limit [Å] | 2.350 | 10.510 | 2.350 |
| Rmerge | 0.130 | 0.043 | 1.759 |
| Rmeas | 0.134 | 0.044 | 1.804 |
| Rpim | 0.030 | 0.012 | 0.397 |
| Total number of observations | 448667 | 3821 | 33439 |
| Number of reflections | 22735 | 291 | 1640 |
| <I/σ(I)> | 18.8 | 45.9 | 2.4 |
| Completeness [%] | 100.0 | 95.8 | 100 |
| Redundancy | 19.7 | 13.1 | 20.4 |
| CC(1/2) | 0.999 | 0.999 | 0.825 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 1.4 M Sodium Maleate pH 6.0 |
