6ZRJ

Crystal structure of class D Beta-lactamase OXA-48 in complex with ertapenem

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2009-07-27
Detector	DECTRIS PILATUS3 X 2M
Wavelength(s)	0.87260
Spacegroup name	P 1 21 1
Unit cell lengths	63.834, 162.839, 108.158
Unit cell angles	90.00, 90.59, 90.00

Refinement procedure

Resolution	48.510 - 1.940
R-factor	0.19
Rwork	0.188
R-free	0.23750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hbr
RMSD bond length	0.007
RMSD bond angle	1.480
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.510	2.040
High resolution limit [Å]	1.940	1.940
Rmerge	0.082	0.542
Rmeas	0.099	0.667
Rpim	0.055	0.385
Number of reflections	157924	22664
<I/σ(I)>	10.5	2.1
Completeness [%]	97.2
Redundancy	3.1
CC(1/2)	0.996	0.719

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	10% PEG 4000, 5-8% 1-butanol, and 100mM HEPES pH 7.5