8GRT

Small Dipeptide Analogues developed by Co-crystal Structure of Stenotrophomonas maltophilia Dipeptidyl Peptidase 7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-26
Detector	RAYONIX MX-300
Wavelength(s)	0.9
Spacegroup name	P 1 21 1
Unit cell lengths	67.200, 74.250, 154.590
Unit cell angles	90.00, 95.11, 90.00

Refinement procedure

Resolution	30.002 - 2.590
Rwork	0.175
R-free	0.24290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dkb
RMSD bond length	0.007
RMSD bond angle	1.413
Data reduction software	XDS (20161205)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.580	2.630
High resolution limit [Å]	2.590	2.590
Rmerge	0.109	0.565
Rmeas	0.128
Rpim	0.066	0.361
Number of reflections	47008	1999
<I/σ(I)>	10.4
Completeness [%]	99.0	84.8
Redundancy	3.7	2.1
CC(1/2)	0.994	0.727

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	20% PEG 8000, 200mM Amm. Acetate, 20% Glycerol