1Q3O

Crystal structure of the Shank PDZ-ligand complex reveals a class I PDZ interaction and a novel PDZ-PDZ dimerization

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-18B
Synchrotron site	Photon Factory
Beamline	BL-18B
Temperature [K]	110
Detector technology	CCD
Collection date	2000-12-13
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9205
Spacegroup name	P 1 21 1
Unit cell lengths	42.000, 50.340, 51.770
Unit cell angles	90.00, 106.30, 90.00

Refinement procedure

Resolution	27.730 - 1.800
R-factor	0.234
Rwork	0.234
R-free	0.25100
Structure solution method	MAD
RMSD bond length	0.006
RMSD bond angle	25.100 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	SOLVE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.700	1.890
High resolution limit [Å]	1.800	1.800
Rmerge	0.048	0.377
Number of reflections	58394
<I/σ(I)>	13.8	2.7
Completeness [%]	99.0	99
Redundancy	3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4 *	294	Park, S.H., (2002) Acta Cryst., D58, 1353. *
1	VAPOR DIFFUSION, HANGING DROP	7.4 *	294	Park, S.H., (2002) Acta Cryst., D58, 1353. *
1	VAPOR DIFFUSION, HANGING DROP	7.4 *	294	Park, S.H., (2002) Acta Cryst., D58, 1353. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	12 (mg/ml)
2	1	drop	Tris-HCl	50 (mM)	pH7.4
3	1	reservoir	PEG20000	10 (%(w/v))
4	1	reservoir		0.2 (M)
5	1	reservoir	glycerol	20 (%(v/v))
6	1	reservoir	sodium acetate	100 (mM)	pH4.5