1MS0

Monoclinic form of Trypanosoma cruzi trans-sialidase, in complex with 3-deoxy-2,3-dehydro-N-acetylneuraminic acid (DANA)and lactose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2002-03-11
Detector	ADSC QUANTUM 4
Wavelength(s)	0.934
Spacegroup name	P 1 21 1
Unit cell lengths	65.222, 133.374, 90.606
Unit cell angles	90.00, 91.41, 90.00

Refinement procedure

Resolution	15.000 - 2.500
R-factor	0.19391
Rwork	0.191
R-free	0.25300 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdb id 1MZ5
RMSD bond length	0.014
RMSD bond angle	1.680 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.103 *	0.471 *
Number of reflections	66109
Completeness [%]	98.1	96.5
Redundancy	3.3 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	8 *	291	PEG 4000, TrisHCl, isopropanol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291.K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	DANA	2 (mM)
2	1	1	ammonium sulfate	2 (M)
3	1	1	HEPES	100 (mM)	pH8.
4	1	1	PEG400	2 (%)