3G0G
Crystal structure of dipeptidyl peptidase IV in complex with a pyrimidinone inhibitor 3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 122.906, 122.921, 145.092 |
| Unit cell angles | 90.00, 114.77, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.450 |
| R-factor | 0.212 |
| Rwork | 0.210 |
| R-free | 0.26500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3g0b |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.244 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.510 |
| High resolution limit [Å] | 2.450 | 6.040 | 2.450 |
| Rmerge | 0.089 | 0.047 | 0.395 |
| Number of reflections | 136864 | ||
| <I/σ(I)> | 12.667 | ||
| Completeness [%] | 95.6 | 99.8 | 78.3 |
| Redundancy | 3.9 | 4.1 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.8 | 277 | 22.5% PEG MME 200, 0.1M Bicine pH 7.8, VAPOR DIFFUSION, temperature 277K |
