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