7CME

Crystal structure of human P-cadherin MEC12 (X dimer) in complex with 2-(5-chloro-2-methyl-1H-indol-3-yl)ethan-1-amine (inhibitor)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2019-07-24
Detector	RAYONIX MX225-HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	79.828, 99.113, 107.928
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.040 - 2.450
R-factor	0.2107
Rwork	0.209
R-free	0.24880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zmq
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.17)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.040	45.040	2.600
High resolution limit [Å]	2.450	7.280	2.450
Rmerge	0.071	0.022	1.558
Rmeas	0.076	0.024	1.674
Total number of observations	235947
Number of reflections	31971	1341	5058
<I/σ(I)>	19.21	57.84	1.3
Completeness [%]	99.9	99.4	99.8
Redundancy	7.38	6.674	7.466
CC(1/2)	0.999	1.000	0.538

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.17M Sodium acetate trihydrate, 0.085M TRIS pH 8.5, w/v 25.5% PEG 4000, 15% v/v Glycerol