8PEB

OXA-48_Q5. 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	2021-04-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	94.401, 42.544, 64.304
Unit cell angles	90.00, 106.88, 90.00

Refinement procedure

Resolution	24.950 - 1.170
R-factor	0.1651
Rwork	0.165
R-free	0.18720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.163
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]	24.950	1.190
High resolution limit [Å]	1.170	1.170
Rmerge	0.067	0.798
Rmeas	0.086	1.244
Rpim	0.041	0.615
Number of reflections	82172	4063
<I/σ(I)>	8.7
Completeness [%]	99.7	99.9
Redundancy	4.3	4
CC(1/2)	0.996	0.521

Crystallization Conditions

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