5QAS

OXA-48 IN COMPLEX WITH COMPOUND 23b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.984003
Spacegroup name	P 21 21 21
Unit cell lengths	88.778, 108.080, 124.379
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.160 - 1.900
Rwork	0.191
R-free	0.23030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 5dtk
RMSD bond length	0.004
RMSD bond angle	0.671
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]	46.160	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.128	0.543
Rmeas	0.140	0.590
Number of reflections		53284
<I/σ(I)>	7.7	2.16
Completeness [%]	99.1
Redundancy	6	5.8

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