4NWN

Computationally Designed Two-Component Self-Assembling Tetrahedral Cage T32-28

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	2013-08-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 31 2 1
Unit cell lengths	246.010, 246.010, 290.940
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	93.927 - 4.500
R-factor	0.3017
Rwork	0.297
R-free	0.34290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Model of 24-mer based on 3LZL and 3N79
RMSD bond length	0.003
RMSD bond angle	0.546
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	93.927	93.927	4.620
High resolution limit [Å]	4.500	20.120	4.500
Rmerge	0.136	0.023	0.974
Number of reflections	59814	734	4321
<I/σ(I)>	13.08	68.27	2.11
Completeness [%]	98.3	95.1	97.3
Redundancy	7.3	7.07	7.45

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	100 mM sodium citrate tribasic dihydrate pH 5.6, 200 mM ammonium acetate, 24% (v/v) (+/-)-2-methyl-2,4-pentanediol, vapor diffusion, hanging drop, temperature 298K