1N1T

Trypanosoma rangeli sialidase in complex with DANA at 1.6 A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2001-01-31
Detector	ADSC QUANTUM 4
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	73.945, 96.258, 106.513
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 * - 1.600
R-factor	0.17424
Rwork	0.173
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n1s
RMSD bond length	0.013
RMSD bond angle	1.610
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]	30.000	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.066 *	0.192 *
Total number of observations	351240 *
Number of reflections	95328
Completeness [%]	94.6	94.4
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	PEG-8000, sodium cacodylate, ammonium sulfate, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop	sodium phosphate	20 (mM)
3	1	drop	sodium acetate	30 (mM)	pH7.0
4	1	reservoir	PEG8000	16 (%(w/w))
5	1	reservoir	sodium cacodylate	50 (mM)
6	1	reservoir	ammonium sulfate	100 (mM)	pH6.5