6Q5S

Crystal structure of a de novo designed antiparallel four-helix coiled coil apCC-Tet

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	80
Detector technology	PIXEL
Collection date	2018-03-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97628
Spacegroup name	P 41 21 2
Unit cell lengths	58.490, 58.490, 89.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.957 - 1.890
R-factor	0.1998
Rwork	0.198
R-free	0.23190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.762
Data reduction software	XDS (20171111)
Data scaling software	Aimless (0.5.32)
Phasing software	PHENIX (1.13_2998)
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.960	48.960	1.920
High resolution limit [Å]	1.890	8.450	1.890
Rmerge	0.143	0.044	3.429
Rmeas	0.149	0.046	3.559
Rpim	0.040	0.012	0.951
Number of reflections	13052	196	940
<I/σ(I)>	15.1	45.7	1.1
Completeness [%]	100.0	99.2	100
Redundancy	25.2	18.6	26.5
CC(1/2)	0.999	1.000	0.553

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	2.15 M sodium chloride, 50 mM sodium HEPES