5QAZ

OXA-48 IN COMPLEX WITH COMPOUND 34

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	2016-03-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918400
Spacegroup name	P 21 21 21
Unit cell lengths	88.997, 108.495, 125.123
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.170 - 2.200
Rwork	0.208
R-free	0.26670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 5dtk
RMSD bond length	0.005
RMSD bond angle	0.664
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.170	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.148	0.431
Rmeas	0.160	0.450
Number of reflections		61070
<I/σ(I)>	10.97	4.4
Completeness [%]	96.3
Redundancy	10.4	10

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1 M HEPES pH 7.5, 8-11% PEG 8000 and 4-8% 1-butanol