7KHO

NicA2 variant N462V in complex with (S)-nicotine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	87.398, 134.565, 168.684
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.600 - 2.690
R-factor	0.2378
Rwork	0.236
R-free	0.28570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ttk
RMSD bond length	0.004
RMSD bond angle	0.794
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.14_3260)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.290	2.860
High resolution limit [Å]	2.690	2.690
Rmerge	0.111	0.666
Rmeas	0.121	0.726
Rpim	0.047	0.286
Number of reflections	51755	4629
<I/σ(I)>	12	1.94
Completeness [%]	98.6	89.99
Redundancy	6.6	6.3
CC(1/2)	0.992	0.939

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	9	290	0.5 M sodium chloride, 0.15 M Bis-Tris propane pH 9.0, 17% PEG 10,000