7R1V

Crystal structure of E.coli BamA beta-barrel in complex with dynobactin A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-18
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000003
Spacegroup name	P 21 21 21
Unit cell lengths	65.790, 71.324, 116.555
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.360 - 2.500
R-factor	0.248
Rwork	0.246
R-free	0.27480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7nrf
RMSD bond length	0.008
RMSD bond angle	0.930
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3 (18-SEP-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.360	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.217	4.571
Rpim	0.044	0.893
Number of reflections	19622	2171
<I/σ(I)>	9	1
Completeness [%]	99.0
Redundancy	27.9
CC(1/2)	0.998	0.718

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	0.12 M lithium sulfate, 0.02 M Tris pH7.5, 0.1 M sodium citrate pH 5.0, and 20% (v/v) PEG300