9RGV

X-ray crystal structure of a de novo designed single-chain antiparallel 3-helix coiled-coil bundle, sc-apCC3-CW1

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	2023-09-14
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	95.832, 37.866, 77.432
Unit cell angles	90.00, 122.21, 90.00

Refinement procedure

Resolution	36.820 - 2.100
R-factor	0.2122
Rwork	0.210
R-free	0.24830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.612
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.820	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.025	0.306
Number of reflections	13624	1380
<I/σ(I)>	10.89	1.96
Completeness [%]	97.1	99.78
Redundancy	1.9	1.9
CC(1/2)	0.999	0.845

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	1.0 M sodium citrate tribasic dihydrate, 0.1 M sodium cacodylate