7A3K
Crystal structure of DPP8 in complex with a b-lactam based inhibitor, A296.1
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 | 2019-11-19 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 1.0 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 163.264, 250.380, 261.202 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.050 - 2.650 |
R-factor | 0.2186 |
Rwork | 0.217 |
R-free | 0.24440 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6eop |
RMSD bond length | 0.006 |
RMSD bond angle | 1.175 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.050 | 49.050 | 2.720 |
High resolution limit [Å] | 2.650 | 23.850 | 2.650 |
Rmerge | 0.061 | 0.023 | 1.002 |
Rmeas | 0.065 | 0.025 | 1.064 |
Total number of observations | 1317370 | ||
Number of reflections | 154339 | 222 | 11405 |
<I/σ(I)> | 21.75 | 70.76 | 2.19 |
Completeness [%] | 100.0 | 86 | 100 |
Redundancy | 8.536 | 6.667 | 8.732 |
CC(1/2) | 0.999 | 0.999 | 0.791 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.46 M Na citrate |