8BY1

streptavidin 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	2022-09-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.99988
Spacegroup name	I 41 2 2
Unit cell lengths	57.657, 57.657, 183.626
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.949 - 1.486
Rwork	0.173
R-free	0.19450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc3
RMSD bond length	0.012
RMSD bond angle	1.882
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]	45.949	45.910	1.510
High resolution limit [Å]	1.486	8.140	1.490
Rmerge	0.073	0.038	2.237
Rmeas	0.076	0.039	2.357
Rpim	0.020	0.010	0.722
Number of reflections	26068	210	1241
<I/σ(I)>	23.7
Completeness [%]	99.9
Redundancy	25.3	20.6	19.4
CC(1/2)	1.000	0.999	0.556

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	293	2 M ammonium sulfate 0.1 M sodium acetate (soaking at pH 6.0)