1MS1

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

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	63.719, 129.793, 88.039
Unit cell angles	90.00, 90.67, 90.00

Refinement procedure

Resolution	20.000 * - 1.800
R-factor	0.17668
Rwork	0.175
R-free	0.19900 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdb id 1MZ5
RMSD bond length	0.010 *
RMSD bond angle	1.320 *
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	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.086 *	0.421 *
Number of reflections	155765
Completeness [%]	99.2	97.3
Redundancy	3.6 *

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 (%)