5QAD

OXA-48 IN COMPLEX WITH COMPOUND 8a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.87258
Spacegroup name	P 21 21 21
Unit cell lengths	88.919, 108.895, 124.888
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.880 - 1.750
Rwork	0.157
R-free	0.18420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 5dtk
RMSD bond length	0.003
RMSD bond angle	0.628
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]	41.880	1.810
High resolution limit [Å]	1.750	1.750
Rmerge	0.097	0.754
Rmeas	0.110	0.830
Number of reflections		70114
<I/σ(I)>	10.53	2.16
Completeness [%]	99.8
Redundancy	5.7	5.8

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