7AYR

Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, B115

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	2020-10-14
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0000
Spacegroup name	P 61
Unit cell lengths	149.563, 149.563, 269.633
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.960 - 2.690
R-factor	0.1888
Rwork	0.187
R-free	0.22970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eoo
RMSD bond length	0.008
RMSD bond angle	1.561
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.960	48.960	2.760
High resolution limit [Å]	2.690	24.210	2.690
Rmerge	0.062	0.019	1.293
Rmeas	0.065	0.020	1.349
Total number of observations	1238539
Number of reflections	94352	121	6965
<I/σ(I)>	28.62	123.54	2.1
Completeness [%]	100.0	89	99.9
Redundancy	13.127	11.785	12.409
CC(1/2)	1.000	0.999	0.820

Crystallization Conditions

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