7XRR
Crystal structure of the human OX2R bound to the insomnia drug lemborexant.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL32XU |
Synchrotron site | SPring-8 |
Beamline | BL32XU |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-04-20 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.590, 90.230, 112.320 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.530 - 2.890 |
R-factor | 0.2761 |
Rwork | 0.275 |
R-free | 0.28700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5wqc |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.530 | 40.530 | 3.070 |
High resolution limit [Å] | 2.890 | 8.670 | 2.890 |
Rmerge | 0.713 | 0.143 | 4.986 |
Rmeas | 0.718 | 0.144 | 5.029 |
Total number of observations | 709999 | ||
Number of reflections | 11873 | 509 | 1931 |
<I/σ(I)> | 11.93 | 58.01 | 0.81 |
Completeness [%] | 99.9 | 98.8 | 100 |
Redundancy | 59.799 | 56.959 | 57.873 |
CC(1/2) | 0.997 | 0.999 | 0.490 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | LIPIDIC CUBIC PHASE | 6 | 293.15 | 21-28% PEG300, 80-120 mM Potassium citrate tribasic monohydrate, 0.1 M MES |