9XYK
Human prolyl endopeptidase (PREP) - complex with JP-7-1-7
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 | 2025-05-23 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.919901 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 103.543, 66.302, 156.244 |
| Unit cell angles | 90.00, 102.10, 90.00 |
Refinement procedure
| Resolution | 34.500 - 1.730 |
| Rwork | 0.189 |
| R-free | 0.25540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.998 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0430 (refmacat 0.4.105)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.500 | 1.990 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Rmerge | 0.358 | 1.472 |
| Rmeas | 0.387 | 1.587 |
| Rpim | 0.144 | 0.588 |
| Number of reflections | 139379 | 6969 |
| <I/σ(I)> | 4.7 | 1.5 |
| Completeness [%] | 93.9 | 55.7 |
| Redundancy | 7.1 | 7.2 |
| CC(1/2) | 0.990 | 0.500 |
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 |
