9HCI

structure of the double Cys-substituted cross-linked AcrB variant S562C_T837C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	CCD
Collection date	2007-03-19
Detector	MARRESEARCH
Wavelength(s)	0.99997
Spacegroup name	P 21 21 21
Unit cell lengths	145.710, 165.300, 244.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.690 - 2.600
R-factor	0.19177
Rwork	0.190
R-free	0.22990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.289
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PDB-REDO (8.11)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.690	2.693
High resolution limit [Å]	2.600	2.600
Number of reflections	181397	17959
<I/σ(I)>	7.09
Completeness [%]	99.9	99.99
Redundancy	8.4
CC(1/2)	0.982	0.683

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	290	0.05M ADA, pH 6.5, 0.2M ammonium sulfate, 8% PEG4000, 5.1% Glycerol