6HLO
Crystal structure of the Neurokinin 1 receptor in complex with the small molecule antagonist Aprepitant
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-06-01 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 62.189, 76.450, 167.124 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.442 - 2.400 |
R-factor | 0.2021 |
Rwork | 0.201 |
R-free | 0.22930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4zjc |
RMSD bond length | 0.003 |
RMSD bond angle | 0.578 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.240 | 2.490 |
High resolution limit [Å] | 2.400 | 2.400 |
Rpim | 0.038 | 0.571 |
Number of reflections | 32007 | 3297 |
<I/σ(I)> | 12.8 | 1.7 |
Completeness [%] | 100.0 | 100 |
Redundancy | 26.2 | 26.4 |
CC(1/2) | 0.999 | 0.753 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | LIPIDIC CUBIC PHASE | 6 | 293 | 100 mM sodium citrate pH 6.0, 31% (v/v) PEG400, 50-70 mM MgCl2 and 50 uM aprepitant |