4D8H

Crystal structure of Symfoil-4P/PV2: de novo designed beta-trefoil architecture with symmetric primary structure, primitive version 2 (6xLeu / PV1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-12-10
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.541
Spacegroup name	P 21 21 21
Unit cell lengths	46.584, 48.696, 64.876
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.990 - 1.901
R-factor	0.1671
Rwork	0.165
R-free	0.21390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.066
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASES
Refinement software	PHENIX (1.7.2_869)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.960
High resolution limit [Å]	1.900	4.340	1.900
Rmerge	0.095	0.059	0.342
Number of reflections	11803
<I/σ(I)>	11.2
Completeness [%]	97.2	100	76.2
Redundancy	12.3	12.8	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	~15 mg/mL protein concentration, 1.5 M (NH4)2SO4, 0.11 M Li2SO4, 0.1 M Tris, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K