7VOE
Crystal structure of 5-HT2AR in complex with aripiprazole
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL45XU |
Synchrotron site | SPring-8 |
Beamline | BL45XU |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-07-06 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1 |
Spacegroup name | P 21 2 21 |
Unit cell lengths | 50.270, 54.280, 179.550 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.410 - 2.900 |
R-factor | 0.2237 |
Rwork | 0.223 |
R-free | 0.24370 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6a93 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.685 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.410 | 3.080 |
High resolution limit [Å] | 2.900 | 2.900 |
Rmerge | 0.258 | 1.526 |
Rmeas | 0.260 | 1.593 |
Rpim | 0.030 | 0.443 |
Number of reflections | 11410 | 1712 |
<I/σ(I)> | 13.4 | 1.3 |
Completeness [%] | 98.9 | 94.3 |
Redundancy | 53.6 | 9.7 |
CC(1/2) | 0.998 | 0.650 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | LIPIDIC CUBIC PHASE | 293.15 | 100 mM Tris/HCl, 50 mM ammonium floride, 28%-30% PEG400, 300 mM NDSB-195 or 3% w/v trimethylamine N-oxide dihydrate |