7OR4
Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, B142
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-12-02 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 1.00 |
Spacegroup name | P 61 |
Unit cell lengths | 149.443, 149.443, 269.388 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 49.740 - 2.440 |
R-factor | 0.2165 |
Rwork | 0.215 |
R-free | 0.25310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6eoo |
RMSD bond length | 0.008 |
RMSD bond angle | 1.579 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.740 | 49.740 | 2.500 |
High resolution limit [Å] | 2.440 | 21.960 | 2.440 |
Rmerge | 0.073 | 0.035 | 1.255 |
Rmeas | 0.076 | 0.037 | 1.309 |
Total number of observations | 1661730 | ||
Number of reflections | 126021 | 162 | 9258 |
<I/σ(I)> | 22.96 | 69.37 | 2.06 |
Completeness [%] | 100.0 | 89.5 | 100 |
Redundancy | 13.186 | 11.228 | 12.204 |
CC(1/2) | 0.999 | 0.999 | 0.748 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.46 Na citrate |