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