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 |
