7A3J

Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, A272

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	2019-11-20
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	164.377, 252.959, 260.869
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.540 - 3.000
R-factor	0.1987
Rwork	0.197
R-free	0.23230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eop
RMSD bond length	0.007
RMSD bond angle	1.152
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]	49.540	49.540	3.080
High resolution limit [Å]	3.000	27.000	3.000
Rmerge	0.081	0.019	1.125
Rmeas	0.086	0.021	1.198
Total number of observations	929839
Number of reflections	108427	148	7996
<I/σ(I)>	18.5	74.84	2.2
Completeness [%]	100.0	80	100
Redundancy	8.576	6.534	8.529
CC(1/2)	0.999	0.999	0.802

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.46 M Na citrate