5QAO

OXA-48 IN COMPLEX WITH COMPOUND 19b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98401
Spacegroup name	P 21 21 21
Unit cell lengths	88.770, 107.275, 125.312
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.660 - 2.000
Rwork	0.177
R-free	0.21160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 5dtk
RMSD bond length	0.003
RMSD bond angle	0.540
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]	62.660	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.151	0.594
Rmeas	0.170	0.670
Number of reflections		34116
<I/σ(I)>	3.8	1.64
Completeness [%]	96.8
Redundancy	4.3	4.3

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