1MS3

Monoclinic form of Trypanosoma cruzi trans-sialidase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LURE BEAMLINE DW32
Synchrotron site	LURE
Beamline	DW32
Temperature [K]	100
Detector technology	AREA DETECTOR
Collection date	2002-03-11
Detector	MARRESEARCH
Wavelength(s)	0.966
Spacegroup name	P 1 21 1
Unit cell lengths	63.215, 128.847, 86.618
Unit cell angles	90.00, 90.99, 90.00

Refinement procedure

Resolution	15.000 * - 1.650
R-factor	0.16441
Rwork	0.163
R-free	0.19200 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdb id 1MZ5
RMSD bond length	0.017 *
RMSD bond angle	1.910 *
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	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.090 *	0.393 *
Number of reflections	166779
Completeness [%]	96.8	72.8
Redundancy	3.5 *

Crystallization Conditions

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

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 (%)