6W2B

Anomalous bromine signal reveals the position of Br-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)	0.91840
Spacegroup name	C 2 2 21
Unit cell lengths	128.020, 161.910, 139.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.760 - 4.700
R-factor	0.2611
Rwork	0.259
R-free	0.29330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6awn
RMSD bond length	0.008
RMSD bond angle	0.994
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	4.820
High resolution limit [Å]	4.690	4.690
Rmerge	0.136	0.339
Number of reflections	14667	1130
<I/σ(I)>	5.51
Completeness [%]	99.2
Redundancy	6.8
CC(1/2)	0.990	0.165

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	50 mM Tris, pH 8.5, 20 mM sodium sulfate, 20 mM lithium chloride, 36% PEG400, 0.5% 6-aminohexanoic acid