7AYQ

Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, B114

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	149.505, 149.505, 269.331
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.940 - 2.450
R-factor	0.1944
Rwork	0.193
R-free	0.22780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eoo
RMSD bond length	0.009
RMSD bond angle	1.582
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]	48.940	48.940	2.510
High resolution limit [Å]	2.450	22.050	2.450
Rmerge	0.069	0.029	1.468
Rmeas	0.072	0.031	1.532
Total number of observations	1639145
Number of reflections	124546	162	9206
<I/σ(I)>	23.16	79.12	2.02
Completeness [%]	100.0	91	100
Redundancy	13.161	11.617	12.27
CC(1/2)	1.000	0.999	0.764

Crystallization Conditions

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