13NE
PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with PDK0362
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 | 81.830, 81.830, 135.520 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.570 - 2.090 |
| R-factor | 0.1685 |
| Rwork | 0.168 |
| R-free | 0.18850 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7cjm |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.574 |
| 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] | 35.030 | 35.030 | 2.140 |
| High resolution limit [Å] | 2.090 | 9.350 | 2.090 |
| Rmerge | 0.108 | 0.040 | 1.553 |
| Rmeas | 0.111 | 0.041 | 1.595 |
| Rpim | 0.025 | 0.010 | 0.363 |
| Total number of observations | 624381 | 5800 | 44827 |
| Number of reflections | 31794 | 407 | 2336 |
| <I/σ(I)> | 19.7 | 47.1 | 2.7 |
| Completeness [%] | 100.0 | 97.8 | 100 |
| Redundancy | 19.6 | 14.3 | 19.2 |
| CC(1/2) | 0.999 | 0.999 | 0.821 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 1.4 M Sodium Maleate pH 6.0 |
