1P33

Pteridine reductase from Leishmania tarentolae complex with NADPH and MTX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	1999-11-28
Detector	ADSC QUANTUM 4
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	91.301, 96.103, 195.545
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 * - 2.860
Rwork	0.213
R-free	0.24900 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e7w
RMSD bond length	0.007 *
RMSD bond angle	1.930 *
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	300.000	2.910
High resolution limit [Å]	2.860	2.860
Rmerge	0.074	0.395 *
Total number of observations	215242 *
Number of reflections	40939 *
<I/σ(I)>	9.9	4.4
Completeness [%]	96.1 *	90
Redundancy	5.1	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	287	28% 1,4-butandiol, 12.5mM CTMC, 100mM Hepes, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 287K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	20 (mg/ml)
2	1	drop	Tris-HCl	20 (mM)	pH7.0
3	1	drop	NADPH	4 (mM)
4	1	drop	methotrexate	4 (mM)
5	1	drop	MOPS	10 (mM)	pH7.0
6	1	reservoir	1,4-butanediol	28 (%)
7	1	reservoir	CTMC	12.5 (mM)
8	1	reservoir	HEPES	100 (mM)	pH7.0