7BAS

A de novo pentameric coiled-coil assembly: CC-Type2-(TgLaId)4-W19BrPhe.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	DIAMOND
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9999
Spacegroup name	P 2 21 21
Unit cell lengths	43.560, 54.647, 57.528
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.650 - 1.100
R-factor	0.1826
Rwork	0.181
R-free	0.21180
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	1.705
Data reduction software	Aimless
Data scaling software	Aimless (0.7.4)
Phasing software	SHELXCD
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.690	57.690	1.310
High resolution limit [Å]	1.100	7.070	1.290
Rmerge	0.669	0.093
Rmeas	0.707	0.097	44.332
Rpim	0.204	0.026	17.335
Number of reflections	53567	272	1669
<I/σ(I)>	8.1
Completeness [%]	99.2	99.9	95.6
Redundancy	19.6	16.1	14
CC(1/2)	0.553	0.999	0.269

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	0.6 mM peptide, 50 mM MES, 5 % w/v PEG 5000 MME, 6 % v/v 1-propanol.