3PG0

Crystal structure of designed 3-fold symmetric protein, ThreeFoil

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-03-22
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	45.012, 45.012, 113.439
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.258 - 1.620
R-factor	0.1673
Rwork	0.166
R-free	0.18430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1knm
RMSD bond length	0.006
RMSD bond angle	1.074
Data reduction software	d*TREK
Data scaling software	d*TREK (9.9.8.6D)
Phasing software	BALBES
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.260	35.260	1.680
High resolution limit [Å]	1.620	3.490	1.620
Rmerge	0.068	0.038	0.363
Number of reflections	15533
<I/σ(I)>	13.7	32.8	3.5
Completeness [%]	99.5	99.9	96
Redundancy	6.25	6.18	4.29

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	2.0 M ammonium sulfate, 0.1 M bis-tris, protein concentration = 7 mg/mL, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K