3CWO

A beta/alpha-barrel built by the combination of fragments from different folds

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2007-10-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.071
Spacegroup name	P 41 21 2
Unit cell lengths	108.840, 108.840, 80.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 3.100
R-factor	0.22378
Rwork	0.221
R-free	0.25599
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1thf 1tmy
RMSD bond length	0.010
RMSD bond angle	1.438
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.000	3.270
High resolution limit [Å]	3.100	3.100
Rmerge	0.093	0.549
Number of reflections	7947
<I/σ(I)>	18.5	2.4
Completeness [%]	92.3	94.8
Redundancy		13.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M 2-(N-morpholino)ethanesulfonic acid (MES) at pH 6.5 with 1.6 M ammonium sulphate and 10% dioxane (v/v), VAPOR DIFFUSION, HANGING DROP, temperature 293K