7A3L
Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, A241
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-06-14 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 1.0 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 164.034, 252.779, 261.235 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.070 - 2.800 |
R-factor | 0.2143 |
Rwork | 0.213 |
R-free | 0.24460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6eoo |
RMSD bond length | 0.002 |
RMSD bond angle | 1.187 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.070 | 44.070 | 2.870 |
High resolution limit [Å] | 2.800 | 25.200 | 2.800 |
Rmerge | 0.087 | 0.035 | 1.291 |
Rmeas | 0.093 | 0.039 | 1.373 |
Total number of observations | 1118675 | ||
Number of reflections | 132897 | 173 | 9801 |
<I/σ(I)> | 18.9 | 65.52 | 2.08 |
Completeness [%] | 100.0 | 78.6 | 100 |
Redundancy | 8.418 | 6.942 | 8.667 |
CC(1/2) | 0.999 | 0.997 | 0.738 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.46 M Na citrate |