13ML
PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13431
This is a non-PDB format compatible entry.
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 | 82.110, 82.110, 135.320 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 35.100 - 2.160 |
| R-factor | 0.1816 |
| Rwork | 0.180 |
| R-free | 0.21260 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7cjm |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.754 |
| 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] | 35.100 | 35.100 | 2.220 |
| High resolution limit [Å] | 2.160 | 9.660 | 2.160 |
| Rmerge | 0.093 | 0.039 | 1.791 |
| Rmeas | 0.096 | 0.041 | 1.837 |
| Rpim | 0.022 | 0.010 | 0.407 |
| Total number of observations | 573151 | 5310 | 42518 |
| Number of reflections | 28939 | 378 | 2104 |
| <I/σ(I)> | 22.2 | 52.5 | 2.1 |
| Completeness [%] | 99.8 | 97.7 | 100 |
| Redundancy | 19.8 | 14 | 20.2 |
| CC(1/2) | 0.999 | 0.999 | 0.876 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 1.4 M Sodium Maleate pH 6.0 |
