5WI3

Structure of Acinetobacter baumannii carbapenemase OXA-239 K82D bound to cefotaxime

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-13
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.07814
Spacegroup name	P 21 21 2
Unit cell lengths	98.095, 143.032, 44.312
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	80.900 - 1.810
R-factor	0.18115
Rwork	0.180
R-free	0.20458
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4k0x
RMSD bond length	0.014
RMSD bond angle	1.653
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	98.100	1.817
High resolution limit [Å]	1.810	1.811
Rmerge	0.084	0.949
Rpim	0.046	0.505
Number of reflections	57689	542
<I/σ(I)>	13.1	2.1
Completeness [%]	99.9	99.8
Redundancy	7.8	8.2
CC(1/2)	0.998	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	298	100 mM NaH2PO4, 100 mM citric acid, 200 mM NaCl, 20% PEG 8000, pH 4.2