3ONR

Crystal structure of the calcium chelating immunodominant antigen, calcium dodecin (Rv0379),from Mycobacterium tuberculosis with a novel calcium-binding site

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-D
Synchrotron site	APS
Beamline	14-BM-D
Temperature [K]	100
Detector technology	CCD
Wavelength(s)	1.071, 1.072, 1.100
Spacegroup name	P 21 21 21
Unit cell lengths	70.193, 78.446, 152.489
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.880 - 1.800
R-factor	0.1835
Rwork	0.181
R-free	0.22930
Structure solution method	MAD
RMSD bond length	0.025
RMSD bond angle	2.062
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHARP
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall
Low resolution limit [Å]	76.700
High resolution limit [Å]	1.800
Number of reflections	78271
<I/σ(I)>	20.8
Redundancy	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	vapor diffusion,hanging and sitting drops	8	291	1M Sodium Formate, 10mM CaCl2, pH 8.0, vapor diffusion,hanging and sitting drops, temperature 291K
1	vapor diffusion,hanging and sitting drops	8	291	1M Sodium Formate, 10mM CaCl2, pH 8.0, vapor diffusion,hanging and sitting drops, temperature 291K
1	vapor diffusion,hanging and sitting drops	8	291	1M Sodium Formate, 10mM CaCl2, pH 8.0, vapor diffusion,hanging and sitting drops, temperature 291K
1	vapor diffusion,hanging and sitting drops	8	291	1M Sodium Formate, 10mM CaCl2, pH 8.0, vapor diffusion,hanging and sitting drops, temperature 291K