9CS0

E. coli BamA beta-barrel bound to darobactin and cyclic peptide CP1

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	2022-08-18
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.1807
Spacegroup name	P 2 2 21
Unit cell lengths	57.954, 81.704, 128.531
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.950 - 1.944
R-factor	0.2467
Rwork	0.246
R-free	0.25710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.530
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]	68.952	2.081
High resolution limit [Å]	1.944	1.944
Rmerge	0.075	1.624
Rmeas	0.079	1.709
Rpim	0.025	0.527
Number of reflections	37294	1865
<I/σ(I)>	19.9	1.4
Completeness [%]	81.6	22.4
Redundancy	10.1	10.2
CC(1/2)	1.000	0.607

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