4NNM

Tax-Interacting Protein-1 (TIP-1) PDZ domain bound to Y-iCAL36 (YPTSII) 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	2011-10-18
Detector	ADSC QUANTUM 270
Wavelength(s)	0.8856
Spacegroup name	P 1
Unit cell lengths	27.009, 35.043, 65.626
Unit cell angles	79.62, 87.61, 90.00

Refinement procedure

Resolution	19.308 - 1.600
R-factor	0.2069
Rwork	0.205
R-free	0.24870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB: 3SFJ
RMSD bond length	0.007
RMSD bond angle	1.067
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]	19.308	3.140	1.690
High resolution limit [Å]	1.600	2.580	1.600
Number of reflections	30055
<I/σ(I)>		31.55	3.57
Completeness [%]	96.4	97.5	95.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	40% (w/v) polyethylene glycol (PEG) 3350, 0.15 M potassium thiocyanate (KSCN), 0.1 M 2-ethanesulfonic acid (MES), pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K