8PEC

OXA-48_Q5-CAZ. Epistasis Arises from Shifting the Rate-Limiting Step during Enzyme Evolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 61
Unit cell lengths	202.147, 202.147, 55.699
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.390 - 2.660
R-factor	0.2055
Rwork	0.202
R-free	0.27070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.053
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.390	2.780
High resolution limit [Å]	2.660	2.660
Rmerge	0.108	1.555
Rmeas	0.129	1.846
Rpim	0.052	0.761
Number of reflections	37514	4578
<I/σ(I)>	9.1
Completeness [%]	99.2	100
Redundancy	6.1	6.3
CC(1/2)	0.997	0.367

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	277	0.1 M Tris, pH 9.0 28-30% polyethylene glycol (PEG) mono ethylene ether 500