3B69

T cruzi Trans-sialidase complex with benzoylated NANA derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	2007-05-08
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	54.430, 129.200, 54.440
Unit cell angles	90.00, 107.53, 90.00

Refinement procedure

Resolution	50.000 - 1.670
R-factor	0.147
Rwork	0.147
R-free	0.18300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ah2
RMSD bond length	0.013
RMSD bond angle	1.712
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.599	20.840	1.760
High resolution limit [Å]	1.670	5.270	1.670
Rmerge	0.031	0.020	0.245
Total number of observations		5041	19387
Number of reflections	76475
<I/σ(I)>	16.8	33.4	3.1
Completeness [%]	91.8	83.3	74.6
Redundancy	2.1	2.2	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	10% PEG4000, 5% isopropanol, 0.1M HEPES, pH 7.5, vapor diffusion, hanging drop, temperature 293K