6RJ7

Crystal structure of the 19F labelled OXA-48

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-08
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9159
Spacegroup name	P 1 21 1
Unit cell lengths	64.360, 58.030, 66.430
Unit cell angles	90.00, 91.49, 90.00

Refinement procedure

Resolution	66.400 - 1.730
R-factor	0.178951139219
Rwork	0.177
R-free	0.20969
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4s2p
RMSD bond length	0.008
RMSD bond angle	0.911
Data reduction software	XDS
Data scaling software	XDS
Phasing software	SHELXD
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.400	1.760
High resolution limit [Å]	1.730	1.730
Rmerge	0.137
Rmeas	0.141
Rpim	0.034	0.455
Number of reflections	51225	2576
<I/σ(I)>	16.2	1.4
Completeness [%]	99.9	100
Redundancy	16.8
CC(1/2)	0.999	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	0.2 M CaCl2 0.1M Tris pH 8.0 20% w/v PEG6000