1BZL

CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI TRYPANOTHIONE REDUCTASE IN COMPLEX WITH TRYPANOTHIONE, AND THE STRUCTURE-BASED DISCOVERY OF NEW NATURAL PRODUCT INHIBITORS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	273
Detector technology	IMAGE PLATE
Collection date	1991-03-15
Detector	MARRESEARCH
Spacegroup name	P 43
Unit cell lengths	93.330, 93.330, 157.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.400
R-factor	0.209 *
Rwork	0.209
Starting model (for MR)	1tyt
RMSD bond length	0.010
RMSD bond angle	2.200
Data reduction software	MOSFLM
Data scaling software	CCP4
Phasing software	X-PLOR
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.750
Total number of observations	142903 *
Number of reflections	45818
<I/σ(I)>	6	2.5
Completeness [%]	87.4	86
Redundancy	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	other *	6		Zhang, Y., (1993) J. Mol. Biol., 233, 1217. *

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	MALEIC BUFFER
2	1	1	PEG 4000
3	1	2	PEG 4000