1PE0

Crystal structure of the K130R mutant of human DJ-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2003-04-09
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9724
Spacegroup name	C 1 2 1
Unit cell lengths	77.706, 78.173, 63.819
Unit cell angles	90.00, 108.88, 90.00

Refinement procedure

Resolution	20.000 * - 1.700
R-factor	0.191
Rwork	0.191
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	22.800 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	COMO
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.065	0.264
Total number of observations	112333 *
Number of reflections	39841
Completeness [%]	97.8	82.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	8 *	4 *	20% PEG3350, 100 mM Bis-tris(7.0), 50 mM CaCl2, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	Tris	100 (mM)	pH8.0
2	1	reservoir	PEG3350	10-12 (%(w/v))
3	1	drop	protein	15 (mg/ml)
4	1	drop	Tris	30 (mM)	pH8.0