9CO2

Crystal structure of BamA in complex with the PTB2 open-state inhibitor (anisotropic data set)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979100
Spacegroup name	P 1 21 1
Unit cell lengths	98.792, 167.274, 104.821
Unit cell angles	90.00, 110.99, 90.00

Refinement procedure

Resolution	29.590 - 2.750
R-factor	0.3373
Rwork	0.336
R-free	0.36830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.881
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20rc3-4406_final: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	97.864	3.000
High resolution limit [Å]	2.746	2.750
Number of reflections	47779	2389
<I/σ(I)>	6	1.7
Completeness [%]	90.0
Redundancy	3.4
CC(1/2)	0.997	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	100 mM Tris-HCl, pH 8.0, 100 mM NaCl, 325 mM sodium acetate, and 21% PEG 400