9CS2

E. coli BamA beta-barrel bound to cyclic peptide CP3

This is a non-PDB format compatible entry.

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	2023-09-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0001
Spacegroup name	P 2 2 21
Unit cell lengths	58.084, 78.987, 124.979
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.980 - 1.784
R-factor	0.2171
Rwork	0.216
R-free	0.24660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.970
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]	78.987	1.898
High resolution limit [Å]	1.784	1.784
Rmerge	0.061	0.857
Rmeas	0.068	1.000
Rpim	0.030	0.505
Number of reflections	45901	2295
<I/σ(I)>	12.4	1.4
Completeness [%]	82.6	24.7
Redundancy	5	3.7
CC(1/2)	0.999	0.511

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	2.5% w/v TBPB, 0.2 M sodium formate, 20% PEG3350