4NWQ

Computationally Designed Two-Component Self-Assembling Tetrahedral Cage, T33-21, Crystallized in Space Group F4132

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	2013-06-10
Detector	DECTRIS PILATUS 6M
Spacegroup name	F 41 3 2
Unit cell lengths	272.180, 272.180, 272.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	96.230 - 2.800
R-factor	0.183
Rwork	0.181
R-free	0.19600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1WY1 AND 3E6Q
RMSD bond length	0.001
RMSD bond angle	0.410
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]	96.230	2.870
High resolution limit [Å]	2.800	2.800
Rmerge	0.121	1.277
Number of reflections	21830
<I/σ(I)>	20.91	2.94
Completeness [%]	100.0	99.9
Redundancy	19.77	20.03

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.5	298	100 mM bis-tris pH 5.5, 2.12 M (NH4)2 SO4, vapor diffusion, hanging drop, temperature 298K