2ZIZ

Crystal structure of Mycobacterium tuberculosis S-adenosyl-L-homocysteine hydrolase in ternary complex with NAD and 3-deazaadenosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	120
Detector technology	CCD
Collection date	2005-03-04
Detector	ADSC QUANTUM 315
Wavelength(s)	0.96400
Spacegroup name	P 1 21 1
Unit cell lengths	100.550, 111.317, 94.473
Unit cell angles	90.00, 96.77, 90.00

Refinement procedure

Resolution	38.180 - 2.200
R-factor	0.20205
Rwork	0.198
R-free	0.28500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ce6
RMSD bond length	0.019
RMSD bond angle	1.873
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.260
High resolution limit [Å]	2.200	2.200
Number of reflections	93598
Completeness [%]	94.4	70.71

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291.5	20% PEG 1000, 200 mM Imidazole pH 8.0, 100 mM Calcium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 291.5K