5WIB

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 2
Unit cell lengths	98.398, 144.744, 43.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.380 - 1.870
R-factor	0.18792
Rwork	0.186
R-free	0.22843
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4k0x
RMSD bond length	0.009
RMSD bond angle	1.231
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]	81.380	1.875
High resolution limit [Å]	1.868	1.868
Rmerge	0.051	0.866
Number of reflections	53055	504
<I/σ(I)>	18.7	1.9
Completeness [%]	100.0	100
Redundancy	6	6.1
CC(1/2)	0.999	0.781

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