6PQI

Crystal Structure of Class D Beta-lactamase OXA-48 with Cefotaxime

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-29
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	59.732, 107.005, 96.196
Unit cell angles	90.00, 104.17, 90.00

Refinement procedure

Resolution	41.643 - 2.050
R-factor	0.1832
Rwork	0.182
R-free	0.21180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hbr
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.090
High resolution limit [Å]	2.040	5.560	2.050
Rmerge	0.074	0.045	0.352
Rmeas	0.087	0.052	0.419
Rpim	0.045	0.027	0.224
Number of reflections	73475	3789	3364
<I/σ(I)>	7.3
Completeness [%]	99.0	99.6	91
Redundancy	3.6	3.7	2.7
CC(1/2)		0.997	0.921

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	0.2 M Ammonium Acetate, 0.1 M Sodium Acetate pH 4.6, 30%(w/v) PEG-4000