3SNV

Crystal structure of Symfoil-4T Permutation #1: de novo designed beta-trefoil architecture with symmetric primary structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-19
Detector	MAR CCD 165 mm
Wavelength(s)	1.5418
Spacegroup name	P 43
Unit cell lengths	56.667, 56.667, 81.102
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.226 - 2.200
R-factor	0.2017
Rwork	0.199
R-free	0.25690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o4b
RMSD bond length	0.003
RMSD bond angle	0.571
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.260
High resolution limit [Å]	2.200	2.200
Rmerge		0.331
Number of reflections	12051
<I/σ(I)>		4.64
Completeness [%]	92.0	57.9
Redundancy		2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	1.9 M ammonium sulfate, 0.2 M lithium sulfate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K