6Q5F

OXA-48_P68A-CAZ. Evolutionary trade-offs of OXA-48 mediated ceftazidime-avibactam resistance

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-08
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	89.986, 105.369, 125.281
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.973 - 2.500
R-factor	0.2267
Rwork	0.224
R-free	0.28650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5qb4
RMSD bond length	0.014
RMSD bond angle	1.263
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.640
High resolution limit [Å]	2.500	2.500
Rmerge	0.177	0.705
Number of reflections	41120
<I/σ(I)>	5.1	1.6
Completeness [%]	99.1	80.4
Redundancy	4.5
CC(1/2)	0.991	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	20-30 % polyethylene glycol monomethyl ether 5,000 0.1 M bis-tris propane buffer pH 6.5-7.5