4WM9

Acinetobacter baumanii OXA-24 complex with Avibactam

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-05
Detector	ADSC QUANTUM 315
Wavelength(s)	0.936
Spacegroup name	P 41 21 2
Unit cell lengths	102.180, 102.180, 87.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.760 - 2.400
R-factor	0.1813
Rwork	0.179
R-free	0.22920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2jc7
RMSD bond length	0.019
RMSD bond angle	2.167
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.820	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.111	0.379
Number of reflections	17188
<I/σ(I)>	8.7	4
Completeness [%]	92.5	94.4
Redundancy	3.7	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	Enzyme (6 mg/mL) co-crystallized with avibactam (3 mg/mL) in 0.1 M MES buffer (pH 6.0) containing 2.4 M (NH4)2SO4 as precipitant.