8UG0

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

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	2018-12-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.977410
Spacegroup name	I 41
Unit cell lengths	69.537, 69.537, 25.688
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.170 - 1.430
R-factor	0.1499
Rwork	0.147
R-free	0.17830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pga
RMSD bond length	0.013
RMSD bond angle	1.173
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]	49.170	1.481
High resolution limit [Å]	1.430	1.430
Rmerge	0.049	0.049
Rmeas	0.053
Rpim	0.020
Number of reflections	11593	13581
<I/σ(I)>	21.5
Completeness [%]	100.0
Redundancy	6.3
CC(1/2)	1.000	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	100 mM HEPES, 200 mM magnesium chloride, 24% PEG3000