5TG4

OXA-24/40 in Complex with Boronic Acid BA16

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-17
Detector	RAYONIX MX-225
Wavelength(s)	0.97872
Spacegroup name	P 41 21 2
Unit cell lengths	102.347, 102.347, 85.438
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.370 - 1.440
R-factor	0.11311
Rwork	0.112
R-free	0.13217
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pae
RMSD bond length	0.025
RMSD bond angle	2.280
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall
Low resolution limit [Å]	102.350
High resolution limit [Å]	1.440
Rmerge	0.062
Number of reflections	82068
<I/σ(I)>	19.7
Completeness [%]	100.0
Redundancy	8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	100 mM TRIS-HCl, pH 8.5, 2.0 M ammonium sulfate