1MXH

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
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
Spacegroup name	P 31
Unit cell lengths	74.610, 74.610, 181.260
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 * - 2.300 *
R-factor	0.205
Rwork	0.205
R-free	0.25200 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	INHIBITOR COMPLEX SOLVED BY MAD METHOD (PDBID 1MXF)
RMSD bond length	0.007
RMSD bond angle	1.330 *
Data reduction software	X-GEN
Data scaling software	X-GEN
Phasing software	AMoRE
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	0.059 *	0.182 *
Number of reflections	47858 *	7590 *
<I/σ(I)>	12.4
Completeness [%]	95.7 *	91.2 *
Redundancy	2.4 *	1.8 *

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)