13QN
PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with PS-6504
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 | 82.620, 82.620, 133.460 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 31.530 - 2.900 |
| R-factor | 0.199 |
| Rwork | 0.197 |
| R-free | 0.23670 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7cjm |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.489 |
| 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] | 33.370 | 33.370 | 2.980 |
| High resolution limit [Å] | 2.900 | 12.970 | 2.900 |
| Rmerge | 0.130 | 0.044 | 1.270 |
| Rmeas | 0.133 | 0.046 | 1.303 |
| Rpim | 0.030 | 0.013 | 0.289 |
| Total number of observations | 236567 | 1758 | 18111 |
| Number of reflections | 12202 | 159 | 900 |
| <I/σ(I)> | 20.1 | 42.8 | 2.9 |
| Completeness [%] | 99.9 | 93 | 100 |
| Redundancy | 19.4 | 11.1 | 20.1 |
| CC(1/2) | 0.999 | 0.998 | 0.938 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 1.4 M Sodium Maleate pH 6.0 |
