5HFO

CRYSTAL STRUCTURE OF OXA-232 BETA-LACTAMASE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-05-03
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54187
Spacegroup name	P 62
Unit cell lengths	144.080, 144.080, 53.130
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	17.200 - 2.210
R-factor	0.1738
Rwork	0.172
R-free	0.20790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hbr
RMSD bond length	0.010
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	BUSTER-TNT (BUSTER 2.10.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	17.200	2.360
High resolution limit [Å]	2.210	2.210
Rmerge	0.134	0.527
Number of reflections	30557
<I/σ(I)>	13.8	4.1
Completeness [%]	97.6	90.5
Redundancy	7	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2 M LITHIUM SULFATE, 0.1 M TRIS PH 8.5, 30 %(W/V) PEG 3000