4PV7
Cocrystal structure of dipeptidyl-peptidase 4 with an indole scaffold inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-10-21 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9791 |
| Spacegroup name | P 32 |
| Unit cell lengths | 79.815, 79.815, 286.756 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 49.750 - 3.240 |
| R-factor | 0.22494 |
| Rwork | 0.223 |
| R-free | 0.26397 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.163 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASES |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.310 |
| High resolution limit [Å] | 3.240 | 3.240 |
| Rmerge | 0.110 | 1.000 |
| Number of reflections | 32631 | |
| <I/σ(I)> | 29 | 2 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 289 | 20% PEG MME 2000, 0.1M Bicine, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 289.0K |
