5OFP

Structure of the antibacterial peptide ABC transporter McjD in an apo inward occluded conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	60
Detector technology	CCD
Collection date	2014-05-14
Detector	ADSC QUANTUM 315
Wavelength(s)	0.92
Spacegroup name	P 42 2 2
Unit cell lengths	87.850, 87.850, 351.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.060 - 4.710
R-factor	0.3143
Rwork	0.313
R-free	0.33440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pl0
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.580	4.830
High resolution limit [Å]	4.710	4.710
Rmerge	0.082	0.145
Number of reflections	7675	2025
<I/σ(I)>	9.6	1.4
Completeness [%]	98.4	94.4
Redundancy	3.7	3.8
CC(1/2)	0.990	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	293	5 mM MgCl2, 24 % PEG400 and 100 mM glycine pH 9.0