5QAA

OXA-48 IN COMPLEX WITH COMPOUND 6a

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	2016-01-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 21 21 21
Unit cell lengths	90.280, 108.936, 124.109
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.660 - 1.950
Rwork	0.169
R-free	0.20560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 5dtk
RMSD bond length	0.005
RMSD bond angle	0.699
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]	43.660	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.115	0.643
Rmeas	0.130	0.730
Number of reflections		40597
<I/σ(I)>	10.13	2.32
Completeness [%]	99.0
Redundancy	4.5	4.6

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