6B1O
The structure of DPP4 in complex with Vildagliptin Analog
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-02-11 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 119.515, 123.342, 130.958 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.910 |
| R-factor | 0.1732 |
| Rwork | 0.172 |
| R-free | 0.20150 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.244 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.15) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 130.958 | 130.958 | 1.960 |
| High resolution limit [Å] | 1.910 | 8.520 | 1.910 |
| Rmerge | 0.038 | 0.489 | |
| Rmeas | 0.095 | 0.044 | 0.589 |
| Rpim | 0.037 | 0.017 | 0.231 |
| Total number of observations | 985727 | 11447 | 72258 |
| Number of reflections | 150961 | 1874 | 11059 |
| <I/σ(I)> | 14.8 | 32.7 | 3.3 |
| Completeness [%] | 100.0 | 99.7 | 100 |
| Redundancy | 6.5 | 6.1 | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | PEG 4000, SODIUM ACETATE, TRIS, pH 8.0 |
