7AYR
Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, B115
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 | 2020-10-14 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 61 |
Unit cell lengths | 149.563, 149.563, 269.633 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 48.960 - 2.690 |
R-factor | 0.1888 |
Rwork | 0.187 |
R-free | 0.22970 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6eoo |
RMSD bond length | 0.008 |
RMSD bond angle | 1.561 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.960 | 48.960 | 2.760 |
High resolution limit [Å] | 2.690 | 24.210 | 2.690 |
Rmerge | 0.062 | 0.019 | 1.293 |
Rmeas | 0.065 | 0.020 | 1.349 |
Total number of observations | 1238539 | ||
Number of reflections | 94352 | 121 | 6965 |
<I/σ(I)> | 28.62 | 123.54 | 2.1 |
Completeness [%] | 100.0 | 89 | 99.9 |
Redundancy | 13.127 | 11.785 | 12.409 |
CC(1/2) | 1.000 | 0.999 | 0.820 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.46 mM Na citrate |