7KGN

S. Typhi YcbB - ertapenem complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 31 2 1
Unit cell lengths	75.309, 75.309, 194.370
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.965 - 3.600
R-factor	0.2909
Rwork	0.283
R-free	0.35870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ntw
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall
Low resolution limit [Å]	45.965
High resolution limit [Å]	2.200
Rmerge	0.315
Rmeas	0.337
Total number of observations	222947
Number of reflections	7733
<I/σ(I)>	2.83
Completeness [%]	83.9
Redundancy	7.96
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298.5	S. Typhi YcbB was crystallized at 20C by sitting drop vapour diffusion using 1 uL protein solution (9 mg/mL purified protein in Buffer A) and 1 uL of mother liquor (0.1 M Tris pH 8.5, 0.18 M MgCl2, 17% PEG 8k, 2% ethanol) with the addition of 1mM ertapenem (Millipore Sigma).