6ZO7

3-Formylrifamycin SV binding to the access pocket of AcrB-G619P L and T protomer

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	2015-02-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.980
Spacegroup name	P 21 21 21
Unit cell lengths	144.732, 157.683, 244.044
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.860 - 2.850
R-factor	0.2397
Rwork	0.238
R-free	0.27080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jmn
RMSD bond length	0.002
RMSD bond angle	1.173
Data reduction software	XDS
Data scaling software	Aimless (0.5.21)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.860	48.850	2.900
High resolution limit [Å]	2.850	15.610	2.850
Rmerge	0.297	0.040	2.146
Rmeas	0.319	0.046	2.300
Rpim	0.114	0.022	0.823
Number of reflections	130632	894	6399
<I/σ(I)>	7		0.9
Completeness [%]	100.0	97.1	100
Redundancy	7.8	6.6	7.9
CC(1/2)	0.971	0.952	0.552

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, 0.0012M MINOCYCLINE