7P0I

Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor Compound 13

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	80
Detector technology	PIXEL
Collection date	2017-07-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96862
Spacegroup name	P 21 21 21
Unit cell lengths	71.195, 77.633, 97.983
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.690 - 2.300
R-factor	0.1996
Rwork	0.197
R-free	0.25090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rwf
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.430	41.430	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.332	0.048	2.403
Rmeas	0.357	0.053	2.587
Rpim	0.132	0.021	0.949
Total number of observations	180617	3003	17662
Number of reflections	24809	493	2391
<I/σ(I)>	6.2	24.5	1
Completeness [%]	100.0	98.9	100
Redundancy	7.3	6.1	7.4
CC(1/2)	0.987	0.998	0.281

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M BIS-TRIS pH 5.5, 0.1 M ammonium acetate, 15 % PEG 10,000