4NWR

Computationally Designed Two-Component Self-Assembling Tetrahedral Cage T33-28

This is a non-PDB format compatible entry.

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 1 21 1
Unit cell lengths	124.910, 189.250, 376.830
Unit cell angles	90.00, 90.02, 90.00

Refinement procedure

Resolution	94.207 - 3.500
R-factor	0.2653
Rwork	0.262
R-free	0.29830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Model of 24-mer based on 3FUY and 3FWU
RMSD bond length	0.002
RMSD bond angle	0.489
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	Inner shell	Outer shell
Low resolution limit [Å]	94.207	94.207	3.590
High resolution limit [Å]	3.500	15.650	3.500
Rmerge	0.142	0.027	0.619
Number of reflections	217956
<I/σ(I)>	9.02	32.2	2.31
Completeness [%]	98.8	95.6	99.6
Redundancy	3.71	3.65	3.93

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