4NNL

Tax-Interacting Protein-1 (TIP-1) PDZ domain bound to F-iCAL36 (ANSRFPTSII) 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	2011-04-04
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9795
Spacegroup name	P 1
Unit cell lengths	26.898, 33.574, 66.805
Unit cell angles	100.07, 92.90, 90.02

Refinement procedure

Resolution	19.557 - 1.500
R-factor	0.1818
Rwork	0.181
R-free	0.20210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sfj
RMSD bond length	0.006
RMSD bond angle	0.996
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]	19.557	3.880	1.610
High resolution limit [Å]	1.500	2.780	1.500
Number of reflections	35086
<I/σ(I)>		23.23	5.26
Completeness [%]	95.3	97.2	93.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	291	31% (w/v) polyethylene glycol (PEG), 0.2 M ammonium sulfate, 0.1 M sodium acetate pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K