5QAB

OXA-48 IN COMPLEX WITH COMPOUND 6b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97623
Spacegroup name	P 21 21 21
Unit cell lengths	88.514, 107.483, 125.345
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.130 - 2.150
Rwork	0.189
R-free	0.22460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 5dtk
RMSD bond length	0.003
RMSD bond angle	0.575
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]	43.130	2.230
High resolution limit [Å]	2.150	2.150
Rmerge	0.099	0.940
Rmeas	0.110	1.010
Number of reflections		49144
<I/σ(I)>	10.66	2.02
Completeness [%]	99.7
Redundancy	7.4	7.6

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