3VCD

Computationally Designed Self-assembling Octahedral Cage protein, O333, Crystallized in space group R32

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	CCD
Collection date	2011-10-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9794
Spacegroup name	H 3 2
Unit cell lengths	137.920, 137.920, 560.570
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	81.740 - 2.350
R-factor	0.1821
Rwork	0.180
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.170
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	2.430
High resolution limit [Å]	2.350	5.060	2.350
Rmerge	0.066	0.040	0.509
Number of reflections	81734
<I/σ(I)>	14.4
Completeness [%]	95.0	99.2	88.5
Redundancy	6.9	8.2	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	0.8M sodium phosphate monobasic, 1.2M potassium phosphate dibasic, 0.1 M sodium acetate, pH 4.5, 10 mM L-proline, crystal soaked in 2M lithium sulfate as cryoprotectant, VAPOR DIFFUSION, HANGING DROP, temperature 298K