7RPD

X-ray crystal structure of OXA-24/40 V130D in complex with ertapenem

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-12
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.1272
Spacegroup name	P 41 21 2
Unit cell lengths	102.696, 102.696, 85.803
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.620 - 1.950
R-factor	0.1899
Rwork	0.188
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pae
RMSD bond length	0.010
RMSD bond angle	1.802
Data reduction software	AutoProcess
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	102.696	1.955
High resolution limit [Å]	1.948	1.948
Rmerge	0.088	0.909
Rmeas	0.095	0.979
Rpim	0.034	0.359
Total number of observations	247955
Number of reflections	33705	339
<I/σ(I)>	12.3
Completeness [%]	98.7	98.5
Redundancy	7.4	7.4
CC(1/2)	0.997	0.817

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1 M TRIS HCL, 2.0 M ammonium sulfate