7BEY

Het-N2-SO3- - De novo designed three-helix heterodimer with Cysteine S-sulfate at the N2 position of the alpha-helix

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	26.455, 68.673, 47.258
Unit cell angles	90.00, 98.23, 90.00

Refinement procedure

Resolution	34.340 - 1.500
R-factor	0.2246
Rwork	0.222
R-free	0.27140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6z0l
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18rc3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.340	34.340	1.590
High resolution limit [Å]	1.500	4.480	1.500
Rmerge	0.195	0.047	4.253
Rmeas	0.211	0.051	4.590
Total number of observations	184181
Number of reflections	26503	1035	4167
<I/σ(I)>	5.34	30.41	0.28
Completeness [%]	98.5	99.7	96.5
Redundancy	6.949	6.905	6.966
CC(1/2)	0.998	0.999	0.162

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	293	10% propan-2-ol, 0.2 M lithium sulfate, 0.1 M sodium phosphate citrate pH 4.2