4NWO

Computationally Designed Two-Component Self-Assembling Tetrahedral Cage T33-15

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-06-09
Detector	DECTRIS PILATUS 6M
Spacegroup name	F 4 3 2
Unit cell lengths	213.520, 213.520, 213.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	75.490 - 2.800
R-factor	0.207
Rwork	0.202
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3K6A AND 1UFY
RMSD bond length	0.003
RMSD bond angle	0.770
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.2)
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.491	2.870
High resolution limit [Å]	2.800	2.800
Rmerge	0.123	1.863
Number of reflections	10783
<I/σ(I)>	19.43	2.25
Completeness [%]	99.9	100
Redundancy	13.59	14.34

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5	298	100 mM sodium cacodylate pH 6.5, 200 mM calcium acetate, 28% (v/v) PEG 300, vapor diffusion, hanging drop, temperature 298K