7KHN

NicA2 variant N462Y/W427Y in complex with (S)-nicotine

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	2019-04-07
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9791
Spacegroup name	P 41 2 2
Unit cell lengths	81.486, 81.486, 166.304
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.490 - 2.310
R-factor	0.201
Rwork	0.197
R-free	0.24370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ttk
RMSD bond length	0.005
RMSD bond angle	0.768
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.14_3260_000)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.490	2.393
High resolution limit [Å]	2.310	2.310
Rmerge	0.108	1.094
Rmeas	0.118
Rpim	0.047	0.677
Number of reflections	24936	2235
<I/σ(I)>	15.88	1.07
Completeness [%]	98.0	90.07
Redundancy	6	3.2
CC(1/2)	0.995	0.440

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	290	0.3 M sodium phosphate monobasic monohydrate, 1.0 M potassium phosphate dibasic