6ZO8

Minocycline binding to the deep binding pocket of AcrB-G621P

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-05
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980
Spacegroup name	P 21 21 21
Unit cell lengths	146.414, 161.617, 245.041
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.870 - 2.500
R-factor	0.2206
Rwork	0.219
R-free	0.24880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jmn
RMSD bond length	0.002
RMSD bond angle	1.172
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.870	48.820	2.540
High resolution limit [Å]	2.500	13.690	2.500
Rmerge	0.166	0.072	2.287
Rmeas	0.179	0.079	2.469
Rpim	0.067	0.031	0.926
Number of reflections	200541	1351	9829
<I/σ(I)>	8.9		1
Completeness [%]	100.0	97.8	100
Redundancy	7	6.4	7
CC(1/2)	0.996	0.996	0.347

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	291	0.05M ADA, PH 6.6, 0.15-0.25M AMMONIUM SULFATE, 5% GLYCEROL, 8-9% PEG4000, 0.002M MINOCYCLINE