5VLE

Ultrahigh Resolution X-Ray Crystal Structure of Ruthenocene Conjugated Penicilloate and Penilloate Products in Complex with CTX-M-14 E166A Beta-Lactamase

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	CCD
Collection date	2014-11-11
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.7
Spacegroup name	P 1 21 1
Unit cell lengths	44.745, 106.418, 47.611
Unit cell angles	90.00, 102.38, 90.00

Refinement procedure

Resolution	10.000 - 0.850
RMSD bond length	0.015
RMSD bond angle	0.035
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	SHELX
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	0.860
High resolution limit [Å]	0.850	0.850
Number of reflections	374335	17884
<I/σ(I)>	45.77	2.25
Completeness [%]	98.7	94.2
Redundancy	6.6	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.9	293.15	potassium phosphate