3S0R

Crystal Structure of De novo Designed helical assembly protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-05-21
Detector	MAR scanner 300 mm plate
Spacegroup name	I 41
Unit cell lengths	45.529, 45.529, 93.293
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.888 - 2.453
R-factor	0.2529
Rwork	0.247
R-free	0.27520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	30-residue polyalanine alpha helix
RMSD bond length	0.007
RMSD bond angle	1.155
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.888	2.570
High resolution limit [Å]	2.440	2.440
Rmerge	0.067	0.168
Number of reflections	3479
<I/σ(I)>	20.5	10.8
Completeness [%]	89.5	81.8
Redundancy	7.4	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	The 2 uL drop consisted of a 1:1 v/v mixture of 5 mg/mL protein solution (in 20 mM sodium phosphate, pH 7.5, 100 mM NaCl) and reservoir solution (75 mM HEPES sodium, pH 7.5, 0.6 M sodium phosphate monobasic monohydrate, 0.6 M potassium phosphate monobasic, 25% v/v glycerol) , VAPOR DIFFUSION, HANGING DROP, temperature 291K