13NI
PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr12139
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 | 2024-05-06 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 81.370, 81.370, 135.170 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.470 - 1.940 |
| R-factor | 0.1635 |
| Rwork | 0.163 |
| R-free | 0.18080 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7cjm |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.339 |
| 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] | 38.960 | 38.960 | 1.990 |
| High resolution limit [Å] | 1.940 | 8.680 | 1.940 |
| Rmerge | 0.080 | 0.026 | 1.934 |
| Rmeas | 0.082 | 0.027 | 1.987 |
| Rpim | 0.018 | 0.006 | 0.451 |
| Total number of observations | 775242 | 7683 | 53509 |
| Number of reflections | 38981 | 504 | 2820 |
| <I/σ(I)> | 25.2 | 73.7 | 2.2 |
| Completeness [%] | 99.9 | 98.2 | 99.8 |
| Redundancy | 19.9 | 15.2 | 19 |
| CC(1/2) | 1.000 | 1.000 | 0.725 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 1.4 M Sodium Maleate pH 6.0 |
