3SCZ

Combining crystallographic, thermodynamic, and molecular dynamics studies of Mycobacterium tuberculosis purine nucleoside phosphorylase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE D03B-MX1
Synchrotron site	LNLS
Beamline	D03B-MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-02
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.431
Spacegroup name	H 3
Unit cell lengths	115.590, 115.590, 86.300
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	21.090 - 1.950
R-factor	0.17635
Rwork	0.174
R-free	0.22767
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.806
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	21.090	28.897	2.000
High resolution limit [Å]	1.950	6.170	1.950
Rmerge	0.099
Number of reflections	31352
Completeness [%]	100.0	99.2	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	MtPNP:INO:SO4 and MtPNP:HX were crystallized using the experimental conditions described elsewhere. PNP solution was concentrated to 25 mg/mL and co-crystallized with INO:SO4 and HX. Hanging drops were prepared mixing 1 uL of protein solution and 1 uL of reservoir solution (100 mM Tris, pH 8.0, 25 % PEG3350, 25 mM MgCl2), VAPOR DIFFUSION, HANGING DROP, temperature 293K