6VEH

Computationally designed C3-symmetric homotrimer from HEAT repeat protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.977408
Spacegroup name	H 3
Unit cell lengths	88.182, 88.182, 65.244
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.091 - 2.303
R-factor	0.2045
Rwork	0.202
R-free	0.22610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computational design model
Data reduction software	HKL-2000 (714n)
Data scaling software	HKL-2000 (714n)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (dev_3112)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.119	0.033	1.198
Rmeas	0.131	0.036	1.341
Rpim	0.055	0.015	0.598
Total number of observations	46905
Number of reflections	8361	419	388
<I/σ(I)>	6.2
Completeness [%]	100.0	99.8	100
Redundancy	5.6	5.8	5
CC(1/2)		0.999	0.619

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	1mM DL-glutamic acid monohydrate, 100mM DL-alanine, 100mM glycine, 100mM DL-lysine monohydrochloride, 100mM DL-serine, 100mM Tris (base), 100mM BICINE, 20% (v/v) ethylene glycol, 10 % (w/v) PEG 8000, pH8.5