7OZ7

Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, L84

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	2019-03-28
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.999890
Spacegroup name	P 61
Unit cell lengths	149.422, 149.422, 269.767
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.740 - 2.600
R-factor	0.2242
Rwork	0.222
R-free	0.25960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eoo
RMSD bond length	0.007
RMSD bond angle	1.146
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]	43.740	43.740	2.670
High resolution limit [Å]	2.600	23.400	2.600
Rmerge	0.111	0.046	1.652
Rmeas	0.116	0.049	1.720
Total number of observations	1319446
Number of reflections	104327	126	7813
<I/σ(I)>	16.2	55.98	1.95
Completeness [%]	100.0	84.6	100
Redundancy	12.647	12.69	12.878
CC(1/2)	0.999	0.998	0.749

Crystallization Conditions

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