8QAE

X-ray crystal structure of a de novo designed single-chain antiparallel 6-helix alpha-helical barrel, sc-apCC-6-SLLA

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	2023-03-06
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.92
Spacegroup name	C 1 2 1
Unit cell lengths	126.823, 42.176, 71.522
Unit cell angles	90.00, 123.51, 90.00

Refinement procedure

Resolution	21.400 - 1.900
R-factor	0.2069
Rwork	0.206
R-free	0.22780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.499
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.400	1.980
High resolution limit [Å]	1.900	1.900
Rmerge	0.081	0.464
Rmeas	0.088	0.510
Rpim	0.034	0.207
Number of reflections	25168	2501
<I/σ(I)>	14.57	1.66
Completeness [%]	99.8	99.92
Redundancy	6.7	6
CC(1/2)	0.985	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.2 M CaCl2, 0.1 M MES pH 6.0, 20% w/v PEG 6000