3Q7Y

Crystal structure of K15R/E18D/Y22W/H41G/F44W/E51D/E53P/K57R/E60D/Y64W/H82G/F85W/E90D/E94P/K98R/E101D/Y108W/H129G/F132W/E137D Symfoil-4P: de novo designed beta-trefoil architecture with symmetric primary structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2010-09-30
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	39.485, 42.614, 66.852
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.998 - 1.450
R-factor	0.1942
Rwork	0.193
R-free	0.22210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.939
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.480
High resolution limit [Å]	1.450	1.450
Rmerge	0.073	0.260
Number of reflections	18067
<I/σ(I)>	49.1	3.7
Completeness [%]	87.7	98.1
Redundancy	6.7	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	298	1.8M ammonium sulfate, 0.1M sodium acetate, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K