5QA6

OXA-48 IN COMPLEX WITH COMPOUND 4a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8726
Spacegroup name	P 21 21 21
Unit cell lengths	89.008, 108.992, 124.791
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.920 - 1.950
Rwork	0.167
R-free	0.20480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 5dtk
RMSD bond length	0.007
RMSD bond angle	0.830
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]	41.920	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.126	0.659
Rmeas	0.140	0.740
Number of reflections		40332
<I/σ(I)>	9.12	2.15
Completeness [%]	99.6
Redundancy	4.7	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