6ZOB

3-Formylrifamycin SV binding to the access pocket of AcrB L 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	2015-12-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.980
Spacegroup name	P 21 21 21
Unit cell lengths	145.361, 160.195, 244.341
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.150 - 2.800
R-factor	0.2388
Rwork	0.238
R-free	0.26230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jmn
RMSD bond length	0.002
RMSD bond angle	1.180
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.150	49.100	2.850
High resolution limit [Å]	2.800	15.340	2.800
Rmerge	0.232	0.043	2.080
Rmeas	0.245	0.046	2.200
Rpim	0.080	0.016	0.712
Number of reflections	140616	956	6882
<I/σ(I)>	9		1.2
Completeness [%]	100.0	97.1	100
Redundancy	9.1	8	9.3
CC(1/2)	0.995	0.998	0.506

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	291	0.05M ADA, PH 6.9, 0.15-0.25M AMMONIUM SULFATE, 5% GLYCEROL, 8-9% PEG4000, 0.003M rifampicin