7P0F

Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0028125

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	80
Detector technology	PIXEL
Collection date	2017-06-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000020
Spacegroup name	P 21 21 21
Unit cell lengths	71.333, 77.278, 97.885
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.940 - 1.850
R-factor	0.2019
Rwork	0.200
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rwg
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.19.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.940	48.940	1.890
High resolution limit [Å]	1.850	9.060	1.850
Rmerge	0.139	0.052	1.386
Rmeas	0.155	0.057	1.549
Rpim	0.067	0.024	0.679
Total number of observations	223133	2042	13990
Number of reflections	46264	431	2846
<I/σ(I)>	8.4	22.1	1.3
Completeness [%]	98.9	94.8	99.3
Redundancy	4.8	4.7	4.9
CC(1/2)	0.994	0.996	0.316

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