7OR4

Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, B142

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	2020-12-02
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.00
Spacegroup name	P 61
Unit cell lengths	149.443, 149.443, 269.388
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.740 - 2.440
R-factor	0.2165
Rwork	0.215
R-free	0.25310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eoo
RMSD bond length	0.008
RMSD bond angle	1.579
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.740	49.740	2.500
High resolution limit [Å]	2.440	21.960	2.440
Rmerge	0.073	0.035	1.255
Rmeas	0.076	0.037	1.309
Total number of observations	1661730
Number of reflections	126021	162	9258
<I/σ(I)>	22.96	69.37	2.06
Completeness [%]	100.0	89.5	100
Redundancy	13.186	11.228	12.204
CC(1/2)	0.999	0.999	0.748

Crystallization Conditions

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