7Q1T

A de novo designed hetero-dimeric antiparallel coiled coil apCC-Di-AB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	I 41
Unit cell lengths	47.219, 47.219, 70.169
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.190 - 1.680
R-factor	0.19
Rwork	0.186
R-free	0.22110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	poly-alanine coiled-coil
RMSD bond length	0.002
RMSD bond angle	0.322
Data reduction software	DIALS (2.0.2)
Data scaling software	DIALS (2.0.2)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.190	1.740
High resolution limit [Å]	1.680	1.680
Rmerge	0.415	1.587
Rmeas	0.437	1.678
Rpim	0.135	0.531
Number of reflections	8726	854
<I/σ(I)>	30.55	1.33
Completeness [%]	98.3	96.7
Redundancy	10.5	10.6
CC(1/2)	0.994	0.269

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	293	0.2M lithium sulfate, 0.1M phosphate citrate pH 4.2, 10% isopropanol