6E5Z

Crystal structure of human DJ-1 with a natural modification on Cys-106

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2014-07-24
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 31 2 1
Unit cell lengths	74.715, 74.715, 74.807
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.400 - 1.350
R-factor	0.1133
Rwork	0.112
R-free	0.13880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p5f
RMSD bond length	0.011
RMSD bond angle	1.528
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.370
High resolution limit [Å]	1.350	3.660	1.350
Rmerge	0.055	0.026	1.202
Rmeas	0.058	0.027	1.264
Rpim	0.018	0.008	0.387
Total number of observations	581842
Number of reflections	53266	2754	2666
<I/σ(I)>	10.1
Completeness [%]	99.8	96.4	100
Redundancy	10.9	10.1	10.6
CC(1/2)		0.999	0.742

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1M HEPES-Na, 1.5M Tri-sodium citrate dihydrate pH=7.5