8OJX

Streptavidin S112YK121E artificial metalloenzyme for carboamination

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00004
Spacegroup name	I 41 2 2
Unit cell lengths	57.552, 57.552, 183.993
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.041 - 1.600
Rwork	0.171
R-free	0.19680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	2.113
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.041	46.000	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.065	0.048	1.077
Rmeas	0.068	0.050	1.118
Rpim	0.018	0.013	0.300
Number of reflections	21012	3483	26921
<I/σ(I)>	29.5
Completeness [%]	100.0
Redundancy	25.2	20.1	26.4
CC(1/2)	0.999	0.999	0.929

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	298	2 M ammonium sulfate 0.1 M sodium acetate pH 4.0 -> for soaking pH adjustment to pH 6.0