8DTE

Crystal Structure of a toluene tolerance periplasmic transport protein from Neisseria gonorrhoeae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2022-02-03
Detector	RAYONIX MX-300
Wavelength(s)	0.9787
Spacegroup name	P 41 2 2
Unit cell lengths	51.760, 51.760, 167.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.970 - 2.200
R-factor	0.2033
Rwork	0.200
R-free	0.23710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold2
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.970	37.970	2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmerge	0.055	0.019	0.544
Rmeas	0.058	0.020	0.568
Total number of observations	142146
Number of reflections	12332	181	889
<I/σ(I)>	30.87	79.44	5.28
Completeness [%]	99.9	97.3	100
Redundancy	11.527	8.26	11.821
CC(1/2)	1.000	1.000	0.962

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	287	[Target: NegoA.18500.a.B2.PS38078 - 50mg/mL] [Barcode: 321600a1] [Pin: mnd9-2] [Crystallization: sparse screen - Morpheus A1 - 10% (w/v) PEG 20000, 20% (v/v) PEG MME 550, 0.03M of each divalent cation(0.3M Magnesium chloride, 0.3M Calcium chloride), 0.1M MES/imidazole pH 6.5, 14C, 0.2:0.2 drop ratio] [Cryo: direct]