3TQ2

Merohedral twinning in protein crystals revealed a new synthetic three helix bundle motif

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-19
Detector	MAR CCD 165 mm
Wavelength(s)	1.00
Spacegroup name	P 3
Unit cell lengths	22.365, 22.365, 51.007
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.100
R-factor	0.188
Rwork	0.158
R-free	0.18500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	a 35 Poly-Ala model
RMSD bond length	0.017
RMSD bond angle	0.032
Data reduction software	HKL-2000
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.140
High resolution limit [Å]	1.100	1.100
Rmerge	0.081	0.353
Number of reflections	30622
<I/σ(I)>		1.74
Completeness [%]	95.0	85.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1M Hepes pH 7.5, 1.8-2.5M ammonium sulfate, 1.5-3% w/v PEG400, VAPOR DIFFUSION, HANGING DROP, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1M Hepes pH 7.5, 1.8-2.5M ammonium sulfate, 1.5-3% w/v PEG400, VAPOR DIFFUSION, HANGING DROP, temperature 298K