3SFJ

Crystal Structure of Tax-Interacting Protein-1 (TIP-1) PDZ domain bound to iCAL36 inhibitor peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-19
Detector	ADSC QUANTUM 270
Spacegroup name	P 1
Unit cell lengths	26.970, 34.088, 66.861
Unit cell angles	79.64, 87.15, 89.97

Refinement procedure

Resolution	19.108 - 1.240
R-factor	0.1809
Rwork	0.180
R-free	0.19290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3diw
RMSD bond length	0.006
RMSD bond angle	1.011
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.687	2.130	1.300
High resolution limit [Å]	1.240	1.850	1.240
Rmerge	0.055	0.022	0.439
Number of reflections	60547
<I/σ(I)>	27.63	43.86	4.29
Completeness [%]	91.3	96.1	70

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	36% w/v PEG1000, 0.1 M ammonium thiocyanate, 0.1 M MES, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K