7NNA

Toxin Import Through the Antibiotic Efflux Channel TolC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	DIAMOND
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-17
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97932
Spacegroup name	P 32 2 1
Unit cell lengths	47.914, 47.914, 200.488
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.630 - 1.901
R-factor	0.1891
Rwork	0.188
R-free	0.20170
Structure solution method	SAD
RMSD bond length	0.015
RMSD bond angle	1.060
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.630	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.050	0.433
Rmeas	0.062	0.540
Rpim	0.036	0.318
Number of reflections	22045	1386
<I/σ(I)>	14.3	3.1
Completeness [%]	99.9	99.9
Redundancy	4.8	4.9
CC(1/2)	0.997	0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Condition G1 from Morpheus screen (0.1M Morpheus Carboxylic acids, 0.1M Morpheus Buffer 1 pH 6.5, 30% v/v Morpheus Precipitant Mix 1)