5QAE

OXA-48 IN COMPLEX WITH COMPOUND 8b

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	90.302, 109.463, 125.187
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.810 - 2.100
Rwork	0.189
R-free	0.23970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 5dtk
RMSD bond length	0.004
RMSD bond angle	0.656
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]	46.810	2.170
High resolution limit [Å]	2.100	2.100
Rmerge	0.156	0.762
Rmeas	0.180	0.850
Number of reflections		36305
<I/σ(I)>	7.48	2.03
Completeness [%]	99.5
Redundancy	4.8	5

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