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