7NRE

Crystal structure of E.coli BamA beta-barrel in complex with darobactin (crystal form 1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000009
Spacegroup name	I 1 2 1
Unit cell lengths	69.995, 82.563, 94.305
Unit cell angles	90.00, 108.64, 90.00

Refinement procedure

Resolution	46.602 - 2.300
R-factor	0.2059
Rwork	0.204
R-free	0.23150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qgw
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.602	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.156	1.456
Rmeas	0.172	1.602
Rpim	0.072	0.660
Number of reflections	22630	2230
<I/σ(I)>	7.1	1.3
Completeness [%]	99.7	98.8
Redundancy	11.7	8.7
CC(1/2)	0.997	0.535

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.06 M Magnesium chloride/Calcium Chloride, 0.1 M imidazole/2-(N-morpholino)ethanesulfonic acid pH 6.5, 12.5% v/v 2-Methyl-2,4-pentanediol, 12.5% w/v Polyethylene glycol 1,000, and 12.5% w/v Polyethylene glycol 3,350