8UG2

Crystal structure of de novo designed metal-controlled heterodimer of mutant B1 immunoglobulin-binding domain of Streptococcal Protein G MCHeT_A + MCHeT_C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97741
Spacegroup name	I 41
Unit cell lengths	69.859, 69.859, 25.732
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.930 - 1.360
R-factor	0.1465
Rwork	0.144
R-free	0.17350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pga
RMSD bond length	0.009
RMSD bond angle	1.100
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.930	1.409
High resolution limit [Å]	1.360	1.360
Rmerge	0.051
Rmeas	0.056
Rpim	0.022
Number of reflections	13581	13581
<I/σ(I)>	22.17
Completeness [%]	99.9
Redundancy	6.1
CC(1/2)	0.999	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	100 mM HEPES, 200 mM magnesium chloride, 26% PEG10000