7A3I

Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, LMC375

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	2019-11-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	163.649, 252.318, 259.962
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.330 - 2.800
R-factor	0.2184
Rwork	0.217
R-free	0.24120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eop
RMSD bond length	0.007
RMSD bond angle	1.122
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]	49.330	49.330	2.870
High resolution limit [Å]	2.800	25.200	2.800
Rmerge	0.114	0.051	0.993
Rmeas	0.121	0.054	1.055
Total number of observations	1123768
Number of reflections	131575	187	9697
<I/σ(I)>	13.29	32.55	2.25
Completeness [%]	99.9	85.4	99.9
Redundancy	8.541	7.16	8.725
CC(1/2)	0.997	0.998	0.823

Crystallization Conditions

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