6MPQ

1.95 Ang crystal structure of OXA-24/40 beta-lactamase in complex the inhibitor ETX2514

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9795
Spacegroup name	P 41 21 2
Unit cell lengths	102.562, 102.562, 87.005
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.500 - 1.950
R-factor	0.1877
Rwork	0.186
R-free	0.20970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mbz
RMSD bond length	0.012
RMSD bond angle	1.505
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.520	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.105	0.791
Rmeas	0.114	0.863
Rpim	0.043	0.337
Number of reflections	34248	2350
<I/σ(I)>	11.3
Completeness [%]	99.6	99.3
Redundancy	6.6	6.5
CC(1/2)	0.997	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	of 0.1 M HEPES sodium salt pH 7.5, 10% (v/v) isopropanol and 20% (w/v) PEG 4000.