5CQ2

Crystal Structure of tandem WW domains of ITCH in complex with TXNIP peptide

Replaces:  4ROH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791829
Spacegroup name	I 2 2 2
Unit cell lengths	57.277, 62.260, 67.815
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.860 - 1.400
R-factor	0.15479
Rwork	0.153
R-free	0.18374
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4RRE
RMSD bond length	0.020
RMSD bond angle	1.767
Data reduction software	XDS
Data scaling software	Aimless (0.5.12)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0124)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.860	45.860	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.043	0.019	0.927
Rmeas	0.046	0.021	1.008
Rpim	0.017	0.009	0.395
Total number of observations	172053	818	7719
Number of reflections	24240
<I/σ(I)>	25.1	67.3	2
Completeness [%]	99.9	90.2	100
Redundancy	7.1	5.1	6.5
CC(1/2)	1.000	1.000	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	293	30% PEG4000, 0.2 M magnesium chloride, 0.1 M TRIS