7CMF

Crystal structure of human P-cadherin REC12 (monomer) 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	2019-04-25
Detector	RAYONIX MX225-HS
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	74.311, 40.764, 72.567
Unit cell angles	90.00, 97.39, 90.00

Refinement procedure

Resolution	36.850 - 2.300
R-factor	0.2475
Rwork	0.245
R-free	0.28300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zmz
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]	36.850	36.850	2.440
High resolution limit [Å]	2.300	6.800	2.300
Rmerge	0.154	0.040	1.090
Rmeas	0.187	0.049	1.326
Total number of observations	28755
Number of reflections	9216	352	1505
<I/σ(I)>	7.8	26.52	1.28
Completeness [%]	94.4	86.1	97.3
Redundancy	3.12	3.179	3.082
CC(1/2)	0.986	0.997	0.534

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100mM HEPES, 200mM calcium chloride, 28% PEG 400