7A3G

Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, 91

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	2020-02-12
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0
Spacegroup name	P 61
Unit cell lengths	153.598, 153.598, 270.222
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.430 - 2.800
R-factor	0.2107
Rwork	0.209
R-free	0.24230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eop
RMSD bond length	0.007
RMSD bond angle	1.365
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]	49.430	49.430	2.870
High resolution limit [Å]	2.800	25.200	2.800
Rmerge	0.091	0.026	1.546
Rmeas	0.095	0.027	1.606
Total number of observations	1165051
Number of reflections	88413	108	6518
<I/σ(I)>	19.17	68.43	2.04
Completeness [%]	100.0	85.7	100
Redundancy	13.177	11.38	13.645
CC(1/2)	0.999	0.999	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		273	0.46 M Na citrate