9SOM

Crystal structure of a designed coiled coil with two distinct Terbium sites

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.4
Spacegroup name	P 6
Unit cell lengths	38.745, 38.745, 67.460
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.790 - 2.760
R-factor	0.2224
Rwork	0.221
R-free	0.24750
Structure solution method	SAD
RMSD bond length	0.003
RMSD bond angle	0.358
Data scaling software	Aimless (8.0.016)
Phasing software	AutoSol
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.790	2.990
High resolution limit [Å]	2.760	2.760
Rmerge	0.072	0.450
Rmeas	0.074	0.462
Rpim	0.017	0.102
Total number of observations	30605	6448
Number of reflections	1507	315
<I/σ(I)>	29.6	5.4
Completeness [%]	99.8
Redundancy	20.3	20.5
CC(1/2)	0.999	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.1 M HEPES pH 7.0 30 % v/v Jeffamine ED-2003