7P1C

Crystal structure of E.coli BamA beta-barrel in complex with darobactin B

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	2020-11-23
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00002
Spacegroup name	I 1 2 1
Unit cell lengths	81.560, 80.372, 89.247
Unit cell angles	90.00, 107.94, 90.00

Refinement procedure

Resolution	50.107 - 2.500
R-factor	0.2335
Rwork	0.233
R-free	0.24940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7nrf
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]	50.107	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.278	2.952
Rpim	0.113	0.851
Number of reflections	19080	1887
<I/σ(I)>	7.5	1.5
Completeness [%]	99.9	100
Redundancy	13.1	13
CC(1/2)	0.998	0.789

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2M Calcium chloride dihydrate, 0.1M HEPES 7.5, 53% v/v PEG 400