2XDW
Inhibition of Prolyl Oligopeptidase with a Synthetic Unnatural Dipeptide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-04-09 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 70.820, 99.510, 110.790 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.310 - 1.350 |
| R-factor | 0.16448 |
| Rwork | 0.164 |
| R-free | 0.18620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qfs |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.491 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.200 | 1.420 |
| High resolution limit [Å] | 1.350 | 1.350 |
| Rmerge | 0.080 | 0.650 |
| Number of reflections | 168431 | |
| <I/σ(I)> | 10.4 | 2.1 |
| Completeness [%] | 98.5 | 99.5 |
| Redundancy | 4.7 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 18-20% METHOXY-POLYETHYLENE GLYCOL (MPEG) 5K, 20 MM CA(OAC)2, 0.1 M TRIS PH=8.5, 15% GLYCEROL |
