8ZMG
Crystal structure of an inverse agonist antipsychotic drug pimavanserin-bound 5-HT2A
This is a non-PDB format compatible entry.
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 | 2022-06-03 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 276.260, 42.040, 90.410 |
Unit cell angles | 90.00, 93.15, 90.00 |
Refinement procedure
Resolution | 45.140 - 3.400 |
R-factor | 0.2943 |
Rwork | 0.291 |
R-free | 0.32770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6a93 |
RMSD bond length | 0.002 |
RMSD bond angle | 0.514 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (1.21rc1_5127) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.140 | 45.140 | 3.610 |
High resolution limit [Å] | 3.400 | 10.200 | 3.400 |
Rmerge | 1.231 | 0.192 | 3.091 |
Rmeas | 1.246 | 0.194 | 3.131 |
Rpim | 0.269 | 0.680 | |
Number of reflections | 14824 | 596 | 2414 |
<I/σ(I)> | 6.7 | ||
Completeness [%] | 99.9 | ||
Redundancy | 20.7 | ||
CC(1/2) | 0.982 | 0.989 | 0.584 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | LIPIDIC CUBIC PHASE | 6 | 293 | 32-38%PEG300, 40-60mM lithium chloride |