1MS8

Triclinic 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]	110
Detector technology	CCD
Collection date	2001-05-07
Detector	ADSC QUANTUM 4
Wavelength(s)	0.934
Spacegroup name	P 1
Unit cell lengths	51.502, 74.181, 87.574
Unit cell angles	86.10, 84.20, 88.20

Refinement procedure

Resolution	20.000 * - 2.000
R-factor	0.16612
Rwork	0.163
R-free	0.22200 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdb id 1MZ5
RMSD bond length	0.023
RMSD bond angle	1.870
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.012	2.110
High resolution limit [Å]	2.000 *	2.000 *
Rmerge	0.034 *	0.112 *
Number of reflections	74272
Completeness [%]	85.9	64.4
Redundancy	1.9 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	7.5	291	PEG4000, Tris.HCl, 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	protein	18 (mg/ml)
2	1	1	PEG4000	10 (%)
3	1	1	Tris-HCl	100 (mM)	pH7.5
4	1	1	isopropanol	5 (%)