7VOD

Crystal structure of 5-HT2AR in complex with cariprazine

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, 55.040, 180.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.420 - 3.300
R-factor	0.2187
Rwork	0.218
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6a93
RMSD bond length	0.011
RMSD bond angle	1.877
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.12-2829-000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.420	3.560
High resolution limit [Å]	3.300	3.300
Rmerge	0.273	1.250
Rmeas	0.283	1.350
Rpim	0.072	0.472
Number of reflections	7889	1449
<I/σ(I)>	8.1	1.5
Completeness [%]	97.8	89.6
Redundancy	14.2	6.8
CC(1/2)	0.999	0.396

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293.15	100 mM Tris/HCl, 100 mM Potassium formate, 30% PEG