8QAG

X-ray crystal structure of a de novo designed single-chain parallel coiled-coil alpha-helical barrel with 6 inner helices, sc-CC-6-95

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	2023-05-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99990
Spacegroup name	P 43 21 2
Unit cell lengths	88.950, 88.950, 149.518
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.980 - 2.800
R-factor	0.2276
Rwork	0.225
R-free	0.27190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.654
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.980	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.139	0.692
Rmeas	0.140	0.699
Rpim	0.020	0.098
Number of reflections	15396	1488
<I/σ(I)>	15.29	1.87
Completeness [%]	99.8	99.07
Redundancy	49.9	50.6
CC(1/2)	0.999	0.972

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	75% JCSG A6: 0.2 M lithium sulfate, 0.1 M phosphate-citrate pH 4.2, 20% PEG 1000. 25% Structure Screen 1 & 2 A11: 0.2 M calcium chloride dihydrate, 0.1 M sodium acetate, pH 4.6, 20% w/v 2-propanol