7KGM

C. rodentium YcbB - ertapenem complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-11-15
Detector	RAYONIX MX300HE
Wavelength(s)	1.0332
Spacegroup name	C 2 2 21
Unit cell lengths	89.997, 117.705, 125.185
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.970 - 2.600
R-factor	0.228
Rwork	0.226
R-free	0.27380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ntw
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.876	2.670
High resolution limit [Å]	2.600	2.600
Rmerge	0.430
Number of reflections	20707	1512
<I/σ(I)>	3.57
Completeness [%]	99.0
Redundancy	6.6
CC(1/2)	0.980	0.308

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298.15	C. rodentium YcbB was crystallized at 20C by sitting drop vapour diffusion using 0.2 uL protein solution (8.8 mg/mL purified protein in Buffer A) and 0.1 uL of mother liquor (0.16 M calcium acetate, 0.08 M Sodium Cacodylate pH 6.5, 14% (v/v) PEG 8k, 20% (v/v) glycerol) with the addition of 1mM ertapenem.