4S2K

OXA-48 in complex with Avibactam at pH 7.5

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 32
Unit cell lengths	142.780, 142.780, 52.420
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.250 - 2.100
R-factor	0.1766
Rwork	0.175
R-free	0.20610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hbr
RMSD bond length	0.008
RMSD bond angle	1.030
Data reduction software	MOSFLM
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	BUSTER (2.10.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.420	2.210
High resolution limit [Å]	2.100	2.100
Number of reflections	69650
Completeness [%]	99.8	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298.15	200mM tris pH 7.5, 0.1M ammonium chloride, 40% MPD, 5% PEG 8K, 100 mM NaCl, 2 mM avibactam, VAPOR DIFFUSION, SITTING DROP, temperature 298.15K