3TMK

CRYSTAL STRUCTURE OF YEAST THYMIDYLATE KINASE COMPLEXED WITH THE BISUBSTRATE INHIBITOR TP5A AT 2.0 A RESOLUTION: IMPLICATIONS FOR CATALYSIS AND AZT ACTIVATION

Experimental procedure

Source type	ROTATING ANODE
Source details	MACSCIENCE
Temperature [K]	100
Detector technology	AREA DETECTOR
Collection date	1996-02
Detector	SIEMENS
Spacegroup name	P 1 21 1
Unit cell lengths	72.570, 87.320, 155.020
Unit cell angles	90.00, 90.10, 90.00

Refinement procedure

Resolution	43.800 - 2.000
R-factor	0.209
Rwork	0.209
R-free	0.27900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tmk
RMSD bond length	0.012
RMSD bond angle	24.700 *
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	X-PLOR (3.8)
Refinement software	X-PLOR (3.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.800
High resolution limit [Å]	1.800
Rmerge	0.059	0.266 *
Total number of observations	270178 *
Number of reflections	116451
Completeness [%]	82.0	56.9 *
Redundancy	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		4.6		pH 4.6