8PEA

OXA-48_F72L. Epistasis Arises from Shifting the Rate-Limiting Step during Enzyme Evolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.873128
Spacegroup name	P 21 21 21
Unit cell lengths	64.679, 82.823, 100.991
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.970
R-factor	0.206
Rwork	0.204
R-free	0.24690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.183
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.410	2.040
High resolution limit [Å]	1.970	1.970
Rmerge	0.107	1.352
Rmeas	0.116	1.474
Rpim	0.044	0.577
Number of reflections	38991	3822
<I/σ(I)>	19.05	0.99
Completeness [%]	99.8	99.74
Redundancy	7.1	6.5
CC(1/2)	0.998	0.898

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 500 277 K. 10 mg/mL protein