4J3J
Crystal Structure of DPP-IV with Compound C3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-08-15 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 32 |
| Unit cell lengths | 79.648, 79.648, 292.267 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.700 - 3.200 |
| R-factor | 0.2274 |
| Rwork | 0.225 |
| R-free | 0.26990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hac |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.823 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 3.260 |
| High resolution limit [Å] | 3.150 | 6.760 | 3.150 |
| Rmerge | 0.069 | 0.031 | 0.702 |
| Number of reflections | 35912 | ||
| <I/σ(I)> | 9.4 | ||
| Completeness [%] | 99.7 | 98.6 | 100 |
| Redundancy | 5.8 | 5.7 | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 28%(w/v) PEG1500, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
