6W2C

Anomalous iodine signal reveals the position of I-paroxetine complexed with the serotonin transporter at the central site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.37760
Spacegroup name	C 2 2 21
Unit cell lengths	126.990, 159.950, 140.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 6.300
R-factor	0.3092
Rwork	0.306
R-free	0.36950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6awn
RMSD bond length	0.008
RMSD bond angle	0.997
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	6.300
High resolution limit [Å]	6.120	6.120
Rmerge		0.293
Number of reflections	6171	468
<I/σ(I)>	5.01	0.32
Completeness [%]	92.6
Redundancy	1.8
CC(1/2)	0.998	0.200

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	100 mM HEPES, pH 7.5, 40 mM magnesium chloride, 32% PEG400