6O35

Crystal structure of a de novo designed octameric helical-bundle protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-08-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00002
Spacegroup name	P 21 21 2
Unit cell lengths	59.440, 103.684, 72.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.444 - 2.400
R-factor	0.2634
Rwork	0.261
R-free	0.29840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computational model
RMSD bond length	0.002
RMSD bond angle	0.365
Data reduction software	XDS (Jan 26, 2018)
Data scaling software	XDS (Jan 26, 2018)
Phasing software	PHASER (2.8.2.)
Refinement software	PHENIX ((dev_3112: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.444	2.486
High resolution limit [Å]	2.400	2.400
Rmerge	0.192	1.698
Rmeas	0.208	1.823
Rpim	0.079	0.682
Number of reflections	18231	1791
<I/σ(I)>	8.28	1.43
Completeness [%]	99.6	99.44
Redundancy	7	7.2
CC(1/2)	0.998	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	290	0.3 M Magnesium formate dihydrate 0.1 M BIS-Tris 5.5