4K6X

Crystal structure of disulfide oxidoreductase from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Detector technology	CCD
Collection date	2012-04-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	I 41 2 2
Unit cell lengths	92.050, 92.050, 232.756
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.324 - 1.972
R-factor	0.1507
Rwork	0.148
R-free	0.19500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.300
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	85.600	85.600	2.080
High resolution limit [Å]	1.970	6.230	1.970
Rmerge	0.096	0.041	0.656
Number of reflections	35185
<I/σ(I)>	14.9	35.2	3.3
Completeness [%]	98.9	96.3	99.3
Redundancy	8.1	7.8	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	Na Malonate, 1,4-dioxane and polyvinylpyrrolidone, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K