3QJM

Structural flexibility of Shank PDZ domain is important for its binding to different ligands

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Wavelength(s)	1.0000
Spacegroup name	P 41 21 2
Unit cell lengths	57.625, 57.625, 144.042
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.368 - 2.311
R-factor	0.2362
Rwork	0.235
R-free	0.26700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.135
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.6.1_357))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	10106
Completeness [%]	89.5	83.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	294	100mM sodium acetate(pH 5.5-6.0), 0.8M lithium sulfate, 0.7M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 294K