5QAR

OXA-48 IN COMPLEX WITH COMPOUND 23a

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	2017-04-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.984
Spacegroup name	P 21 21 21
Unit cell lengths	89.818, 108.080, 124.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.540 - 2.100
Rwork	0.215
R-free	0.24960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 5dtk
RMSD bond length	0.005
RMSD bond angle	0.625
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]	49.540	2.170
High resolution limit [Å]	2.100	2.100
Rmerge	0.080	0.461
Rmeas	0.090	0.530
Number of reflections		27813
<I/σ(I)>	8.79	2.41
Completeness [%]	96.6
Redundancy	4.1	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