6TJ1

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-29
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9801
Spacegroup name	P 21 2 21
Unit cell lengths	45.720, 54.130, 79.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.500 - 2.400
R-factor	0.2547
Rwork	0.254
R-free	0.28020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Rosetta design model
Data reduction software	MOSFLM (ccp4-7.0)
Data scaling software	Aimless (ccp4-7.0)
Phasing software	AutoSol (phenix phaser-MR)
Refinement software	PHENIX (v1.11)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.140	2.520
High resolution limit [Å]	2.350	2.458
Rmerge	0.135	0.080
Rpim	0.089
Number of reflections	8149	7210
<I/σ(I)>	8.8	1
Completeness [%]	95.5	95.3
Redundancy	2.9	2.9
CC(1/2)	0.992	0.812

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	291	0.1 M MES, pH 6.6, 17.5% PEG 550 MME