7AUX

Crystal structure of OXA-48 beta-lactamase in the complex with the inhbitor ID2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.072
Spacegroup name	P 21 21 21
Unit cell lengths	71.410, 72.630, 125.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.882 - 2.050
R-factor	0.208
Rwork	0.206
R-free	0.24550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hbr
RMSD bond length	0.008
RMSD bond angle	1.147
Data reduction software	MOSFLM
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.882	2.110
High resolution limit [Å]	2.050	2.050
Rmerge	0.086	0.762
Number of reflections	40846	2728
<I/σ(I)>	8.2	1.8
Completeness [%]	98.2
Redundancy	3
CC(1/2)	0.994	0.530

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M Hepes, pH 7.5, 12% PEG8000, 8% 1-butanol, OXA-48 8.0-8.5 mg/ml, inhibitor/protein 6.5:1