6ZOH

3-Formylrifamycin SV binding to the access pocket of AcrB-G619P_G621P L and T protomers

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	CCD
Collection date	2015-10-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.980
Spacegroup name	P 21 21 21
Unit cell lengths	145.143, 160.129, 243.588
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.190 - 2.800
R-factor	0.2241
Rwork	0.223
R-free	0.24520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jmn
RMSD bond length	0.002
RMSD bond angle	1.174
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.190	49.190	2.850
High resolution limit [Å]	2.800	15.340	2.800
Rmerge	0.208	0.053	2.110
Rmeas	0.227	0.060	2.300
Rpim	0.090	0.028	0.907
Total number of observations	877116
Number of reflections	139909	942	6887
<I/σ(I)>	7.6		1
Completeness [%]	100.0	97.1	100
Redundancy	6.3	5.4	6.3
CC(1/2)	0.992	0.992	0.373

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 QUINONE