9GOD

Crystal structure of DPP9 in complex with N-phosphono-(S)-3-aminopiperidine-2-one-based inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-14
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.8856
Spacegroup name	P 1
Unit cell lengths	89.306, 106.746, 121.482
Unit cell angles	65.24, 71.02, 76.71

Refinement procedure

Resolution	106.550 - 2.490
R-factor	0.17138
Rwork	0.170
R-free	0.21881
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.375
Data reduction software	autoPROC
Data scaling software	autoPROC ((Version 1.1.7))
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	106.550	2.740
High resolution limit [Å]	2.490	2.490
Number of reflections	95210	4826
<I/σ(I)>	5.5
Completeness [%]	98.7
Redundancy	3.7
CC(1/2)	0.990	0.680

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	18.0% w/v PEG 2K MME; 0.1 M Tris pH 7.25