5QA8

OXA-48 IN COMPLEX WITH COMPOUND 4c

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	125.014, 88.339, 106.875
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.720 - 2.500
Rwork	0.206
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 5DTK
RMSD bond length	0.003
RMSD bond angle	0.586
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]	45.720	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.112	0.715
<I/σ(I)>	7.96
Completeness [%]	95.6
Redundancy	4.8	4.5

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