9Q6X
Human prolyl endopeptidase (PREP) - complex with KT-2-186
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 | 103.736, 66.350, 156.296 |
| Unit cell angles | 90.00, 101.87, 90.00 |
Refinement procedure
| Resolution | 34.600 - 1.660 |
| R-factor | 0.16159 |
| Rwork | 0.159 |
| R-free | 0.21423 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 2.267 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0430) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.600 | 1.840 |
| High resolution limit [Å] | 1.660 | 1.660 |
| Rmerge | 0.232 | 1.437 |
| Rmeas | 0.251 | 1.556 |
| Rpim | 0.093 | 0.591 |
| Number of reflections | 182439 | 9122 |
| <I/σ(I)> | 6 | |
| Completeness [%] | 94.5 | 56.5 |
| Redundancy | 7.1 | 6.9 |
| CC(1/2) | 0.990 | 0.430 |
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 |
