8HYI

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

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	2020-10-27
Detector	RAYONIX MX225-HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	80.000, 99.498, 107.568
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.310 - 2.850
R-factor	0.2223
Rwork	0.220
R-free	0.27220
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]	47.310	47.310	3.030
High resolution limit [Å]	2.850	8.440	2.850
Rmerge	0.252	0.035	2.168
Rmeas	0.271	0.038	2.331
Total number of observations	150449
Number of reflections	20527	880	3226
<I/σ(I)>	9.7	41.14	1.04
Completeness [%]	99.9	99.3	99.7
Redundancy	7.329	6.558	7.417
CC(1/2)	0.994	1.000	0.545

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.075M HEPES sodium pH 7.5, 1.125M Lithium sulfate monohydrate, 25% v/v Glycerol