7A1T

A collapsed hexameric state of a de novo coiled-coil assembly: CC-Type2-(GgLaId)4-W19BrPhe.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	DIAMOND
Beamline	I04
Temperature [K]	77
Detector technology	PIXEL
Collection date	2017-05-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9187
Spacegroup name	C 2 2 21
Unit cell lengths	50.646, 129.687, 59.141
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.220 - 1.420
R-factor	0.1513
Rwork	0.149
R-free	0.19320
Structure solution method	SAD
RMSD bond length	0.021
RMSD bond angle	2.099
Data reduction software	DIALS (1.5.0-gbc51d76c-hotfix1)
Data scaling software	xia2 (0.5.270-ge1c2909e-dials-1.5)
Phasing software	CRANK2
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.120	59.120	1.460
High resolution limit [Å]	1.420	6.350	1.420
Rmerge	0.082	0.063	2.470
Rmeas	0.085	0.067	2.572
Rpim	0.024	0.020	0.709
Number of reflections	37216	482	2721
<I/σ(I)>	15	46.9	1.1
Completeness [%]	100.0	99.7	100
Redundancy	12.8	11.3	12.9
CC(1/2)	0.999	0.997	0.502

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	292	After 1:1 dilution with the peptide solution, the resulting conditions were 50 mM sodium HEPES buffer, 500 mM sodium acetate and 25 mM cadmium sulfate (8/3)-hydrate