5QAJ

OXA-48 IN COMPLEX WITH COMPOUND 13

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)	0.976250
Spacegroup name	P 21 21 21
Unit cell lengths	88.521, 107.601, 124.439
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.320 - 2.000
Rwork	0.172
R-free	0.20830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 5dtk
RMSD bond length	0.005
RMSD bond angle	0.699
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]	29.320	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.089	0.540
Rmeas	0.100	0.620
Number of reflections		32023
<I/σ(I)>	8.55	2.14
Completeness [%]	97.7
Redundancy	4	4

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