2VET

CRYSTAL STRUCTURE OF THE THYMIDYLATE SYNTHASE K48Q COMPLEXED WITH DUMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	298
Detector technology	AREA DETECTOR
Collection date	1999-11-22
Detector	ENRAF-NONIUS
Spacegroup name	I 21 3
Unit cell lengths	132.870, 132.870, 132.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.050 - 2.200
R-factor	0.185
Rwork	0.185
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ENTRIES 1FFL AND 1FWM
RMSD bond length	0.010
RMSD bond angle	1.800
Data reduction software	MADNESS
Data scaling software	Agrovata
Phasing software	X-PLOR
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	95.350
High resolution limit [Å]	2.150
Rmerge	0.090
Number of reflections	21347
Completeness [%]	91.5	76.6
Redundancy	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		20 MM POTASSIUM PHOSPHATE BUFFER, 4 MM DTT AND INCREMENTS IN AMMONIUM SULFATE FROM 2.05 TO 2.6 M, PH 7.5 TO 8