2ZPL

Crystal structure analysis of PDZ domain A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9791
Spacegroup name	P 31
Unit cell lengths	54.756, 54.756, 75.644
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	18.550 - 1.700
R-factor	0.15075
Rwork	0.150
R-free	0.17550
Structure solution method	SAD
RMSD bond length	0.019
RMSD bond angle	1.869
Data reduction software	HKL-2000
Data scaling software	and (SCALA)
Phasing software	SHELXCD
Refinement software	REFMAC (5.5.0035)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.550	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.037	0.376
Number of reflections	27607
<I/σ(I)>	35.1	4.2
Completeness [%]	99.0	93.9
Redundancy	10.8	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	293	17% PEG2000mme, 85mM Tris-HCl, 8.5mM NiCl2, VAPOR DIFFUSION, temperature 293K