5OE2

CRYSTAL STRUCTURE OF THE BETA-LACTAMASE OXA-245

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	P 1 21 1
Unit cell lengths	64.164, 108.720, 83.677
Unit cell angles	90.00, 102.39, 90.00

Refinement procedure

Resolution	45.262 - 2.200
R-factor	0.1917
Rwork	0.191
R-free	0.22610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hbr
RMSD bond length	0.004
RMSD bond angle	0.855
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.262	2.280
High resolution limit [Å]	2.200	2.200
Rmeas	0.095	0.387
Number of reflections	56510	5674
<I/σ(I)>	11.15	3.63
Completeness [%]	99.3	99.95
Redundancy	3.7	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	0.1 M HEPES pH 7.0 10% PEG 6000