5AIN

Varenicline Interactions at the 5HT3 Receptor Ligand Binding Site are Revealed by 5HTBP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-01
Detector	DECTRIS PIXEL
Spacegroup name	P 41 21 2
Unit cell lengths	72.794, 72.794, 479.221
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.293 - 2.300
R-factor	0.1655
Rwork	0.162
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2br7
RMSD bond length	0.007
RMSD bond angle	1.082
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.990	2.420
High resolution limit [Å]	2.300	2.300
Rmerge	0.060	0.630
Number of reflections	58174
<I/σ(I)>	11.9	2.2
Completeness [%]	98.5	99.4
Redundancy	3.2	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1