6ZOC

Erythromycin binding to the access pocket of AcrB-G616P L protomer and 3-formylrifamycin SV binding to the access pocket of AcrB-G616P T protomer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	145.327, 161.260, 244.023
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.370 - 2.890
R-factor	0.2193
Rwork	0.218
R-free	0.23810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jmn
RMSD bond length	0.005
RMSD bond angle	0.540
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	MOLREP
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.430	49.430	2.940
High resolution limit [Å]	2.890	15.810	2.890
Rmerge	0.604	0.064	6.374
Rmeas	0.640	0.069	6.757
Rpim	0.210	0.025	2.225
Number of reflections	129623	890	6332
<I/σ(I)>	4.6		0.5
Completeness [%]	100.0	97.1	100
Redundancy	9.1	7.9	9
CC(1/2)	0.993	0.999	0.406

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, 0.003M RIFAMPICIN, 0.001M ERYTHROMYCIN, 0.001M FUSIDIC ACID, 0.001M LINEZOLID, 0.001M OXACILLIN