5QB4

OXA-48 IN COMPLEX WITH SUBSTRATE IMIPENEM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976254
Spacegroup name	P 21 21 21
Unit cell lengths	88.790, 107.500, 124.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.130 - 1.950
Rwork	0.185
R-free	0.21970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 5dtk
RMSD bond length	0.008
RMSD bond angle	0.835
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]	43.130	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.102	0.632
Rmeas	0.110	0.710
Number of reflections		36743
<I/σ(I)>	9.13	2.24
Completeness [%]	95.5
Redundancy	4.7	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