1MXF

Crystal Structure of Inhibitor Complex of Putative Pteridine Reductase 2 (PTR2) from Trypanosoma cruzi

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	103
Detector technology	CCD
Collection date	2000-12-20
Detector	MARRESEARCH
Wavelength(s)	0.9537, 0.9791, 0.9792
Spacegroup name	P 31
Unit cell lengths	74.790, 74.790, 180.990
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 * - 2.300
R-factor	0.197
Rwork	0.197
R-free	0.24700 *
Structure solution method	MAD
RMSD bond length	0.027 *
RMSD bond angle	2.760 *
Data reduction software	X-GEN
Data scaling software	X-GEN
Phasing software	SOLVE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000 *
High resolution limit [Å]	2.300 *	2.300 *
Rmerge	0.084 *	0.299 *
Number of reflections	48846 *	7734 *
<I/σ(I)>	11.8
Completeness [%]	97.1 *	91.9 *
Redundancy	2.9 *	1.9 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8 *	293	Schormann, N., (2001) Acta Crystallogr.,Sect.D, 57, 1671. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	Tris-HCl	20 (mM)	pH8.0
2	1	reservoir	methotrexate	1 (mM)
3	1	reservoir	NADPH	1 (mM)
4	1	reservoir		20 (mM)
5	1	reservoir	beta-mercaptoethanol	5 (mM)
6	1	drop	protein	15 (mg/ml)