7S7U

Crystal structure of iNicSnFR3a Fluorescent Nicotine Sensor with nicotine bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 61
Unit cell lengths	192.282, 192.282, 49.660
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.990 - 2.950
R-factor	0.1859
Rwork	0.184
R-free	0.23090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6efr
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.040	3.130
High resolution limit [Å]	2.950	2.950
Rmerge	0.175	3.688
Rmeas	0.179	3.782
Rpim	0.040	0.830
Number of reflections	22632	3603
<I/σ(I)>	14.9	1.1
Completeness [%]	100.0	100
Redundancy	20.3	20.6
CC(1/2)	0.999	0.429

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% PEG 3,350 0.2 M Sodium malonate, pH 8.0 0.1 M Bistrispropane, pH 8.5