7MTT

Crystal structure of colibactin self-resistance protein ClbS in complex with two molecules of CHES

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2019-12-05
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	50.545, 60.173, 66.497
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.620 - 1.850
R-factor	0.1922
Rwork	0.190
R-free	0.23130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6anr
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2-3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.620	1.915
High resolution limit [Å]	1.850	1.850
Number of reflections	17844	1713
<I/σ(I)>	19.4
Completeness [%]	99.6
Redundancy	6.4
CC(1/2)	0.999	0.961

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M CHES, pH 9.5, and 20% (w/v) PEG 8000