9Q6J
Human prolyl endopeptidase (PREP) - complex with KT-2-126
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 | 2025-04-05 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.919764 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 106.127, 66.936, 157.183 |
| Unit cell angles | 90.00, 99.28, 90.00 |
Refinement procedure
| Resolution | 43.800 - 1.750 |
| Rwork | 0.164 |
| R-free | 0.22610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 2.411 |
| 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] | 43.800 | 1.930 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.241 | 1.544 |
| Rmeas | 0.260 | 1.677 |
| Rpim | 0.099 | 0.647 |
| Number of reflections | 167666 | 8383 |
| <I/σ(I)> | 6.4 | 1.4 |
| Completeness [%] | 94.2 | 57.7 |
| Redundancy | 6.8 | |
| CC(1/2) | 0.990 | 0.640 |
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 |
