7P0I
Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor Compound 13
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 | 2017-07-17 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.96862 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 71.195, 77.633, 97.983 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.690 - 2.300 |
R-factor | 0.1996 |
Rwork | 0.197 |
R-free | 0.25090 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4rwf |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 41.430 | 41.430 | 2.380 |
High resolution limit [Å] | 2.300 | 8.910 | 2.300 |
Rmerge | 0.332 | 0.048 | 2.403 |
Rmeas | 0.357 | 0.053 | 2.587 |
Rpim | 0.132 | 0.021 | 0.949 |
Total number of observations | 180617 | 3003 | 17662 |
Number of reflections | 24809 | 493 | 2391 |
<I/σ(I)> | 6.2 | 24.5 | 1 |
Completeness [%] | 100.0 | 98.9 | 100 |
Redundancy | 7.3 | 6.1 | 7.4 |
CC(1/2) | 0.987 | 0.998 | 0.281 |
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 |