6WH4

Crystal structure of HTR2A with inverse agonist

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	80
Detector technology	PIXEL
Collection date	2019-03-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03317
Spacegroup name	C 2 2 21
Unit cell lengths	82.380, 177.310, 280.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.500 - 3.400
R-factor	0.2604
Rwork	0.258
R-free	0.30370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tvn
RMSD bond length	0.012
RMSD bond angle	1.502
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.780	3.120
High resolution limit [Å]	3.000	3.000
Number of reflections	41269	4468
<I/σ(I)>	4.2
Completeness [%]	99.2
Redundancy	5.2
CC(1/2)	0.994	0.306

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	7	293.15	100 mM Tris (pH7.0) 380 mM potassium phosphate-monobasic 33% PEG 400 100 mM Guanidine HCL 300 mM NDSB-195