8AX5
Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0029881
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 | 2017-08-03 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.96861 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 71.687, 78.534, 97.926 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.960 - 2.750 |
R-factor | 0.2229 |
Rwork | 0.220 |
R-free | 0.27700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4rwg |
RMSD bond length | 0.003 |
RMSD bond angle | 0.479 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20_4459) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.960 | 2.900 |
High resolution limit [Å] | 2.750 | 2.750 |
Number of reflections | 14328 | 2100 |
<I/σ(I)> | 5.4 | |
Completeness [%] | 96.6 | |
Redundancy | 6.8 | |
CC(1/2) | 0.971 | 0.397 |
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 |