8BY0

streptavidin mutant S112I K121R with an iridium catalyst for CH activation

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)	0.99988
Spacegroup name	I 41 2 2
Unit cell lengths	57.428, 57.428, 183.123
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.862 - 2.100
Rwork	0.214
R-free	0.25070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	2.174
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.780	45.780	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.180	0.047	2.279
Rmeas	0.191	0.050	2.424
Rpim	0.065	0.017	0.824
Number of reflections	9422	163	755
<I/σ(I)>	10.3
Completeness [%]	99.8
Redundancy	15.5	12.1	16.5
CC(1/2)	0.998	0.998	0.573

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	293	2.0 M ammonium sulfate 0.1 M sodium acetate (soaking under pH 6.0)