7BAU

A de novo pentameric coiled-coil assembly: CC-Type2-(TgIaId)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	2020-08-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.92
Spacegroup name	P 1 21 1
Unit cell lengths	40.597, 53.446, 56.156
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.600 - 1.420
R-factor	0.179
Rwork	0.177
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pnd
RMSD bond length	0.012
RMSD bond angle	1.555
Data reduction software	DIALS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.630	40.600	1.450
High resolution limit [Å]	1.420	7.790	1.420
Rmerge	0.130	0.077	3.396
Rmeas	0.154	0.081	3.568
Rpim	0.082	0.025	1.083
Number of reflections	42429	301	2171
<I/σ(I)>	7.8
Completeness [%]	99.9		96.3
Redundancy	6.7	10.1	10.5
CC(1/2)	0.996	0.998	0.496

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	650 mM peptide, 1.0 M Ammonium formate 50 mM Sodium HEPES