4S2J

OXA-48 in complex with Avibactam at pH 6.5

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	2013-06-13
Detector	RAYONIX MX300HE
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	64.050, 108.100, 162.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.030 - 2.540
R-factor	0.18568
Rwork	0.184
R-free	0.22215
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.489
Data reduction software	MOSFLM
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0071)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.030	2.650
High resolution limit [Å]	2.540	2.540
Number of reflections	34471
Completeness [%]	91.2	91.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298.15	1.8 M (NH4)2SO4, 0.1 M MES pH 6.5, 10 mM CoCl2, 2mM avibactam, VAPOR DIFFUSION, SITTING DROP, temperature 298.15K