4XLL

Toxoplasma gondii DJ-1, oxidized

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-05-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979450
Spacegroup name	P 1 21 1
Unit cell lengths	38.777, 55.181, 75.247
Unit cell angles	90.00, 93.92, 90.00

Refinement procedure

Resolution	38.690 - 2.080
R-factor	0.1736
Rwork	0.169
R-free	0.21880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.668
Data reduction software	XDS (VERSION July 4, 2012)
Data scaling software	XSCALE (VERSION July 4, 2012)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.693		2.140
High resolution limit [Å]	2.080	9.310	2.080
Rmerge	0.092	0.024	0.338
Rmeas	0.099	0.026	0.368
Total number of observations	127624
Number of reflections	18638	232	1258
<I/σ(I)>	16.96	58.35	5.25
Completeness [%]	97.2	98.7	90.3
Redundancy	6.84		6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	1:1 5mg/mL protein in 10 mM HEPES 7.0, 100 mM NaCl, 10 mM DTT mixed with reservoir: 1.5 M ammonium citrate tribasic