5QAG

OXA-48 IN COMPLEX WITH COMPOUND 9a

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	2017-03-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918400
Spacegroup name	P 21 21 21
Unit cell lengths	90.582, 108.927, 125.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.960 - 2.300
Rwork	0.207
R-free	0.25130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 5dtk
RMSD bond length	0.003
RMSD bond angle	0.541
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]	24.960	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.163	0.743
Rmeas	0.170	0.780
Number of reflections		61717
<I/σ(I)>	12.44	3.68
Completeness [%]	99.0
Redundancy	11	11.3

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