2OGZ
Crystal structure of DPP-IV complexed with Lilly aryl ketone inhibitor
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 | CCD |
Collection date | 2003-08-20 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 63.595, 122.304, 112.721 |
Unit cell angles | 90.00, 100.20, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.100 |
R-factor | 0.233 |
Rwork | 0.233 |
R-free | 0.26800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1n1m |
RMSD bond length | 0.007 |
RMSD bond angle | 1.409 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.180 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.132 | 0.500 |
Number of reflections | 83477 | |
<I/σ(I)> | 6.7 | |
Completeness [%] | 86.9 | 58.1 |
Redundancy | 3.7 | 2.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 8 | 293 | PEG4000, SODIUM ACETATE, pH 8, VAPOR DIFFUSION, temperature 293K |