8CRN

Streptavidin S112Y Co-TAML artificial metalloenzyme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.99988
Spacegroup name	C 1 2 1
Unit cell lengths	192.510, 57.615, 57.615
Unit cell angles	90.00, 107.42, 90.00

Refinement procedure

Resolution	45.964 - 2.000
Rwork	0.187
R-free	0.20830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.991
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.964	45.920	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.095	0.044	0.856
Rmeas	0.113	0.052	1.020
Rpim	0.061	0.028	0.548
Number of reflections	40299	492	3007
<I/σ(I)>	10.7
Completeness [%]	98.6
Redundancy	6.4	6	6.5
CC(1/2)	0.998	0.997	0.718

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M sodium acetate pH 4.0 2 M ammonium sulfate soaking with pH change to pH 6.0