8AX6

Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0029882

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	2017-06-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96861
Spacegroup name	P 21 21 21
Unit cell lengths	71.215, 76.356, 96.646
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.960 - 1.900
R-factor	0.1981
Rwork	0.196
R-free	0.24450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rwg
RMSD bond length	0.004
RMSD bond angle	0.661
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.850	1.940
High resolution limit [Å]	1.900	1.900
Rpim	0.125	0.508
Number of reflections	41130	2554
<I/σ(I)>	4.2
Completeness [%]	96.9
Redundancy	4.1
CC(1/2)	0.962	0.536

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