7A3K

Crystal structure of DPP8 in complex with a b-lactam based inhibitor, A296.1

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	2019-11-19
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	163.264, 250.380, 261.202
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.050 - 2.650
R-factor	0.2186
Rwork	0.217
R-free	0.24440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eop
RMSD bond length	0.006
RMSD bond angle	1.175
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]	49.050	49.050	2.720
High resolution limit [Å]	2.650	23.850	2.650
Rmerge	0.061	0.023	1.002
Rmeas	0.065	0.025	1.064
Total number of observations	1317370
Number of reflections	154339	222	11405
<I/σ(I)>	21.75	70.76	2.19
Completeness [%]	100.0	86	100
Redundancy	8.536	6.667	8.732
CC(1/2)	0.999	0.999	0.791

Crystallization Conditions

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