4JR4

Crystal structure of Mtb DsbA (Oxidized)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-11
Detector	ADSC QUANTUM 315
Wavelength(s)	0.98000
Spacegroup name	P 21 21 21
Unit cell lengths	46.692, 75.009, 119.743
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.793 - 2.498
R-factor	0.1992
Rwork	0.198
R-free	0.22290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.826
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.498	5.380	2.500
Rmerge	0.141	0.073	0.519
Number of reflections	14886
<I/σ(I)>	8.6
Completeness [%]	97.7	99.9	97.8
Redundancy	6.6	6.2	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.3	298	28% PEG 2000, 0.2M Ammonium Sulfate, 0.1M Sodium Acetate trihydrate, pH 4.3, vapor diffusion, hanging drop, temperature 298K