9Q5X
Human prolyl endopeptidase (PREP) - complex with KT-2-74
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-2 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-10-26 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.979338 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 103.822, 66.473, 156.856 |
| Unit cell angles | 90.00, 102.07, 90.00 |
Refinement procedure
| Resolution | 34.600 - 1.410 |
| Rwork | 0.155 |
| R-free | 0.19220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 2.181 |
| 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] | 34.600 | 1.530 |
| High resolution limit [Å] | 1.410 | 1.410 |
| Rmerge | 0.173 | 2.022 |
| Rmeas | 0.187 | 2.172 |
| Rpim | 0.070 | 0.792 |
| Number of reflections | 320614 | 16031 |
| <I/σ(I)> | 7.5 | 1.4 |
| Completeness [%] | 93.5 | 48.6 |
| Redundancy | 7 | 7.5 |
| CC(1/2) | 1.000 | 0.270 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5 |
