9XYL
Human prolyl endopeptidase (PREP) - complex with S17092
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-1 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-05-25 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.9201 |
| Spacegroup name | P 1 |
| Unit cell lengths | 67.187, 105.735, 155.670 |
| Unit cell angles | 81.78, 89.79, 89.70 |
Refinement procedure
| Resolution | 29.680 - 1.810 |
| Rwork | 0.191 |
| R-free | 0.24890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 2.617 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0430 (refmacat 0.4.100)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.680 | 1.930 |
| High resolution limit [Å] | 1.810 | 1.810 |
| Rmerge | 0.070 | 0.371 |
| Rmeas | 0.100 | 0.524 |
| Rpim | 0.070 | 0.371 |
| Number of reflections | 286151 | 14310 |
| <I/σ(I)> | 5.2 | |
| Completeness [%] | 83.3 | 53.3 |
| Redundancy | 1.8 | 1.8 |
| CC(1/2) | 0.990 | 0.620 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5 |
