2I03
Crystal structure of human dipeptidyl peptidase 4 (DPP IV) with potent alkynyl cyanopyrrolidine (ABT-279)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 200 |
Detector technology | CCD |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 120.252, 126.994, 127.257 |
Unit cell angles | 90.00, 96.56, 90.00 |
Refinement procedure
Resolution | 20.000 - 2.400 |
Rwork | 0.179 |
R-free | 0.24500 |
Structure solution method | MOLECULAR REPLACEMENT |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | CNS |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.490 |
High resolution limit [Å] | 2.400 | 5.170 | 2.400 |
Rmerge | 0.116 | 0.077 | 0.452 |
Number of reflections | 143995 | ||
<I/σ(I)> | 5.1 | ||
Completeness [%] | 97.3 | 98.1 | 95.9 |
Redundancy | 3.4 | 3.3 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | VAPOR DIFFUSION |