4YIN

Crystal structure of the extended-spectrum beta-lactamase OXA-145

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9797
Spacegroup name	P 21 21 21
Unit cell lengths	46.725, 91.182, 125.284
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.590 - 2.300
R-factor	0.19198
Rwork	0.189
R-free	0.24787
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	OXA-10
RMSD bond length	0.012
RMSD bond angle	1.614
Data reduction software	XDS (12.6.2010)
Data scaling software	SCALA (3.3.9)
Phasing software	PHASER (2.2.1)
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.590	2.420
High resolution limit [Å]	2.300	2.300
Rmerge	0.086	0.403
Number of reflections	22869
<I/σ(I)>	3.7	2.2
Completeness [%]	98.2	91
Redundancy	3.7	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	20% (V/V) PEG3350, di-Ammonium hydrogen citrate