5QB0

OXA-48 IN COMPLEX WITH COMPOUND 35

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)	0.87261
Spacegroup name	P 21 21 21
Unit cell lengths	89.211, 107.969, 124.987
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.230 - 1.950
Rwork	0.166
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 5DTK
RMSD bond length	0.007
RMSD bond angle	0.820
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]	41.230	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.129	0.692
<I/σ(I)>	7.66
Completeness [%]	99.5
Redundancy	4.4	4.2

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