6Z0M

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97
Spacegroup name	C 1 2 1
Unit cell lengths	76.875, 73.097, 84.128
Unit cell angles	90.00, 105.02, 90.00

Refinement procedure

Resolution	81.250 - 1.450
R-factor	0.1549
Rwork	0.152
R-free	0.20680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1g6u
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.7.18)
Refinement software	PHENIX (1.18rc3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	81.250	81.250	1.470
High resolution limit [Å]	1.450	7.940	1.450
Rmerge	0.036	0.027	0.863
Rmeas	0.042	0.032	1.031
Rpim	0.023	0.017	0.556
Total number of observations	265700	1778	13035
Number of reflections	78983	511	3937
<I/σ(I)>	12.6	41.7	1.3
Completeness [%]	99.3	98.6	99.2
Redundancy	3.4	3.5	3.3
CC(1/2)	0.999	0.998	0.721

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	25% PEG 550 MME, 0.01 M zinc sulfate, 0.1 M HEPES pH 7.5