6Z0L

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-20
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.968
Spacegroup name	P 1
Unit cell lengths	40.669, 49.952, 53.043
Unit cell angles	105.09, 92.49, 110.15

Refinement procedure

Resolution	37.770 - 2.330
R-factor	0.2263
Rwork	0.223
R-free	0.28300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1g6u
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.1_rc3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.770	37.770	2.460
High resolution limit [Å]	2.170	6.460	2.300
Rmerge	0.257	0.081	2.588
Rmeas	0.307	0.095	3.114
Total number of observations	47878
Number of reflections	14582	743	2133
<I/σ(I)>	2.97	12.07	0.34
Completeness [%]	73.8	98	71.6
Redundancy	3.283	3.546	2.988
CC(1/2)	0.984	0.993	0.222

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	30% PEG 400, 0.1 M cadmium chloride, 0.1 M sodium acetate pH 4.6