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 |