9CS1

E. coli BamA beta-barrel bound to darobactin and cyclic peptide CP2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-27
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.18081
Spacegroup name	P 2 2 21
Unit cell lengths	58.602, 82.625, 127.889
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.640 - 2.147
R-factor	0.247
Rwork	0.246
R-free	0.26380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.090
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	DIMPLE
Refinement software	BUSTER (2.11.8 (22-FEB-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.625	2.286
High resolution limit [Å]	2.147	2.147
Rmerge	0.044	2.165
Rmeas		2.320
Rpim	0.017	0.819
Number of reflections	28817	1442
<I/σ(I)>	24.6
Completeness [%]	83.0	24.5
Redundancy	8	7.7
CC(1/2)	1.000	0.521

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	6% v/v Tacsimate pH 6, 0.1 M MES pH 6, 2.5% w/v tetrabutylphosphonium bromide (TBPB), 7-10% w/v PEG 4000