5WI7

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

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	99.017, 143.895, 44.563
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.861
R-factor	0.20045
Rwork	0.200
R-free	0.21839
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4k0x
RMSD bond length	0.008
RMSD bond angle	1.347
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.570	1.867
High resolution limit [Å]	1.861	1.861
Rmerge	0.102	0.784
Number of reflections	54365	546
<I/σ(I)>	10.2	2.1
Completeness [%]	99.9	99.5
Redundancy	6.1	6
CC(1/2)	0.994	0.767

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