7RPF

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	P 41 21 2
Unit cell lengths	102.699, 102.699, 84.468
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.630 - 1.900
R-factor	0.1735
Rwork	0.172
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pae
RMSD bond length	0.013
RMSD bond angle	1.974
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.087	0.056	0.384
Total number of observations	565635
Number of reflections	35933	3841	3404
<I/σ(I)>	11.6
Completeness [%]	99.5	99.2	96.5
Redundancy	15.7	15.2	13.8

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