4ZK7

Crystal structure of rescued two-component self-assembling tetrahedral cage T33-31

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	2014-04-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.94200
Spacegroup name	P 21 21 21
Unit cell lengths	121.100, 128.400, 204.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.100 - 3.400
R-factor	0.192
Rwork	0.190
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.200
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.6)
Refinement software	BUSTER (2.10.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	88.100	88.100	3.330
High resolution limit [Å]	3.250	14.530	3.250
Rmerge	0.205	0.061	0.606
Rmeas	0.233	0.069	0.777
Total number of observations	198097
Number of reflections	49099	577	2485
<I/σ(I)>	5.54	15.9	1.2
Completeness [%]	96.3	87.8	66.8
Redundancy	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	100 mM HEPES pH 7.5, 9% (w/v) PEG 8000, 11.7% (v/v) ethylene glycol