5QAW

OXA-48 IN COMPLEX WITH COMPOUND 27

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	2016-04-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	P 21 21 21
Unit cell lengths	90.501, 109.053, 124.636
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.700 - 2.200
Rwork	0.198
R-free	0.23640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 5dtk
RMSD bond length	0.003
RMSD bond angle	0.576
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]	46.700	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.105	0.680
Rmeas	0.120	0.780
Number of reflections		26270
<I/σ(I)>	9.13	2.05
Completeness [%]	99.4
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