5QAI

OXA-48 IN COMPLEX WITH COMPOUND 12a

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	2015-12-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.87258
Spacegroup name	P 21 21 21
Unit cell lengths	89.255, 108.766, 124.263
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.500 - 1.900
Rwork	0.165
R-free	0.19720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 5dtk
RMSD bond length	0.008
RMSD bond angle	0.809
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]	43.500	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.161	0.913
Rmeas	0.170	0.970
Number of reflections		83113
<I/σ(I)>	9.37	2.16
Completeness [%]	99.7
Redundancy	8.6	8.9

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