1KCE

E. COLI THYMIDYLATE SYNTHASE MUTANT E58Q IN COMPLEX WITH CB3717 AND 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP)

Experimental procedure

Detector technology	IMAGE PLATE
Collection date	1995-01-09
Detector	RIGAKU
Spacegroup name	P 63
Unit cell lengths	126.800, 126.800, 67.600
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	7.000 - 1.950 *
R-factor	0.172
Rwork	0.172
R-free	0.23700 *
RMSD bond length	0.008 *
RMSD bond angle	1.610 *
Data reduction software	DENZO
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000 *
High resolution limit [Å]	1.950 *
Rmerge	0.097	0.261 *
Total number of observations	221970 *
Number of reflections	37807
Completeness [%]	90.0	69.3 *
Redundancy	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	8 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5-9 (mg/ml)
2	1	drop	potassium phosphate	20 (mM)
3	1	drop	ammonium sulfate	2.3 (M)
4	1	drop	dUMP	100 (mM)
5	1	drop	CB3717	4.78 (mM)
6	1	reservoir	beta-mercaptoethanol