2WYR

3-D structure of PhTET1-12s, dodecamer in the asymmetric unit

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2006-06-18
Detector	ADSC CCD
Spacegroup name	P 1 21 1
Unit cell lengths	113.263, 205.218, 113.488
Unit cell angles	90.00, 100.78, 90.00

Refinement procedure

Resolution	49.684 - 2.245
R-factor	0.1726
Rwork	0.170
R-free	0.21990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cf4 DODECAMER RECONSTRUCTED USING CRYSTALLOGRAPHIC SYMMETRY OPERATORS
RMSD bond length	0.008
RMSD bond angle	1.205
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	111.480	2.380
High resolution limit [Å]	2.240	2.240
Rmerge	0.090	0.470
Number of reflections	1810946
<I/σ(I)>	17.8	4.63
Completeness [%]	99.1	95.1
Redundancy	7.5	7.45

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5		HANGING DROP. MOTHER LIQUOR: 1 ML OF 0.1 M TRIS-HCL, PH 7.5, 20% (W/V) PEG 3350, 0.2 M TRIMETHYLAMINE N-OXIDE. DROP: 2 UL OF MOTHER LIQUOR PLUS 2 UL OF A 6.2 MG/ML PROTEIN SOLUTION IN 20 MM TRIS-HCL, 150 MM NACL, PH 7.5. CRYSTALS AFTER 2 WEEKS. CRYOPROTECTING SOLUTION: 0.1 M TRIS-HCL, PH 7.5, 20% (W/V) PEG 3350, 0.2 M TRIMETHYLAMINE N-OXIDE, 20% (V/V) ETHYLENE GLYCOL