5ET3

Crystal Structure of De novo Designed Fullerene organizing peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-21
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0
Spacegroup name	P 62
Unit cell lengths	42.145, 42.145, 66.787
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.304 - 1.671
R-factor	0.2207
Rwork	0.218
R-free	0.24440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3s0r
RMSD bond length	0.008
RMSD bond angle	0.893
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (dev_2306: ???)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.730
High resolution limit [Å]	1.670	3.600	1.670
Rmerge	0.066	0.052	0.188
Total number of observations	122822
Number of reflections	7537
<I/σ(I)>	17.5
Completeness [%]	95.9	68.2	99.7
Redundancy	16.3	15.6	11.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	295	The 2 uL drop consisted of a 1:1 v/v mixture of 8 mg/ml complex solution in 25 mM Tris pH 8.0 and reservoir solution consisting of 0.2 M Ammonium acetate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 30% w/v Polyethylene glycol 4,000