7OUP

Structure of human DPP3 in complex with a hydroxyethylene transition state peptidomimetic

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-31
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.953730
Spacegroup name	C 1 2 1
Unit cell lengths	119.337, 105.597, 64.861
Unit cell angles	90.00, 93.65, 90.00

Refinement procedure

Resolution	45.280 - 2.650
R-factor	0.2
Rwork	0.197
R-free	0.25280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3t6b
RMSD bond length	0.003
RMSD bond angle	0.588
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.300	2.750
High resolution limit [Å]	2.650	2.650
Rmerge	0.117	0.704
Rmeas	0.139	0.841
Rpim	0.075	0.455
Number of reflections	23086	2244
<I/σ(I)>	8.03	1.56
Completeness [%]	98.6	96.39
Redundancy	3.3	3.2
CC(1/2)	0.993	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.2	293	0.056 M sodium phosphate monobasic monohydrate, 1.344 M potassium phosphate dibasic monohydrate