1UOU

Crystal structure of human thymidine phosphorylase in complex with a small molecule inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX14.2
Synchrotron site	SRS
Beamline	PX14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2001-02-15
Detector	ADSC CCD
Spacegroup name	C 1 2 1
Unit cell lengths	69.990, 66.090, 96.870
Unit cell angles	90.00, 106.54, 90.00

Refinement procedure

Resolution	91.300 * - 2.100 *
R-factor	0.192
Rwork	0.188
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1brw CHAIN B
RMSD bond length	0.015 *
RMSD bond angle	1.500 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.300	2.210
High resolution limit [Å]	2.100 *	2.110
Rmerge	0.030	0.193
Total number of observations	32998 *
Number of reflections	15827
<I/σ(I)>	15.5	1.8
Completeness [%]	63.7	11.2
Redundancy	2.1	1.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.4 *	15 *	8% PEG 1000(W/V), 50MM MALATE/IMIDAZOLE PH 6.5,100MM MGCL2.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	Tris-HCl	20 (mM)	pH7.4
2	1	drop		50 (mM)
3	1	drop	protein	8 (mg/ml)
4	1	reservoir	PEG1000	8 (%(w/v))
5	1	reservoir	malate/imidazole	50 (mM)	pH6.5
6	1	reservoir		100 (mM)