7B8R

Doxycycline bound structure of bacterial efflux pump.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.976253
Spacegroup name	P 21 21 21
Unit cell lengths	108.515, 145.422, 174.173
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.799 - 2.100
R-factor	0.2047
Rwork	0.203
R-free	0.23910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5en5
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.799	2.175
High resolution limit [Å]	2.100	2.100
Number of reflections	158834	15593
<I/σ(I)>	14.87	1.46
Completeness [%]	98.8	98.01
Redundancy	13.7	14.3
CC(1/2)	0.999	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1 M MES pH 6.5, 0.21 M NaCl, 11.5% PEG4000