13PJ
PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr13351
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 | 83.270, 83.270, 133.330 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 31.720 - 2.270 |
| R-factor | 0.198 |
| Rwork | 0.197 |
| R-free | 0.22460 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7cjm |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.535 |
| 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] | 36.060 | 36.060 | 2.330 |
| High resolution limit [Å] | 2.270 | 10.150 | 2.270 |
| Rmerge | 0.112 | 0.035 | 4.174 |
| Rmeas | 0.115 | 0.036 | 4.278 |
| Rpim | 0.026 | 0.009 | 0.932 |
| Total number of observations | 505750 | 4600 | 38282 |
| Number of reflections | 25367 | 336 | 1838 |
| <I/σ(I)> | 18.6 | 48.8 | 0.8 |
| Completeness [%] | 100.0 | 97.5 | 100 |
| Redundancy | 19.9 | 13.7 | 20.8 |
| CC(1/2) | 1.000 | 1.000 | 0.723 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 1.4 M Sodium Maleate pH 6.0 |
