6PSG

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

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 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	59.555, 106.674, 96.261
Unit cell angles	90.00, 104.19, 90.00

Refinement procedure

Resolution	35.119 - 2.130
R-factor	0.1727
Rwork	0.171
R-free	0.21980
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	2.170
High resolution limit [Å]	2.121	5.780	2.130
Rmerge	0.078	0.051	0.368
Rmeas	0.092	0.061	0.448
Rpim	0.049	0.032	0.252
Number of reflections	64811	3364	2928
<I/σ(I)>	6.5
Completeness [%]	98.8	99.4	90.9
Redundancy	3.5	3.7	2.7
CC(1/2)		0.995	0.920

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