5QAQ

OXA-48 IN COMPLEX WITH COMPOUND 21b

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	2016-05-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97623
Spacegroup name	P 21 21 21
Unit cell lengths	89.408, 108.440, 124.709
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.460 - 2.400
Rwork	0.187
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 5dtk
RMSD bond length	0.003
RMSD bond angle	0.631
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]	43.460	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.093	0.710
Rmeas	0.100	0.770
Number of reflections		34137
<I/σ(I)>	15.2	2.56
Completeness [%]	99.7
Redundancy	7.3	7.2

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