4PV7
Cocrystal structure of dipeptidyl-peptidase 4 with an indole scaffold inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U |
Synchrotron site | SSRF |
Beamline | BL17U |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-10-21 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9791 |
Spacegroup name | P 32 |
Unit cell lengths | 79.815, 79.815, 286.756 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 49.750 - 3.240 |
R-factor | 0.22494 |
Rwork | 0.223 |
R-free | 0.26397 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.163 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASES |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 3.310 |
High resolution limit [Å] | 3.240 | 3.240 |
Rmerge | 0.110 | 1.000 |
Number of reflections | 32631 | |
<I/σ(I)> | 29 | 2 |
Completeness [%] | 99.9 | 100 |
Redundancy | 5.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 289 | 20% PEG MME 2000, 0.1M Bicine, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 289.0K |