4VUB

CCDB, A TOPOISOMERASE POISON FROM ESCHERICHIA COLI

Experimental procedure

Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR590
Temperature [K]	120
Detector technology	DIFFRACTOMETER
Collection date	1997-01
Detector	ENRAF-NONIUS FAST
Spacegroup name	C 1 2 1
Unit cell lengths	74.910, 36.580, 35.810
Unit cell angles	90.00, 115.16, 90.00

Refinement procedure

Resolution	15.000 - 1.450
R-factor	0.181
Rwork	0.181
R-free	0.21800
Structure solution method	MOLECULAR SUBSTITUTION
Starting model (for MR)	REFINEMENT STARTED FROM REFINED COORDINATES OF THE SAME STRUCTURE AT ROOM TEMPERATURE
RMSD bond length	0.006
RMSD bond angle	24.661 *
Data reduction software	MADNES
Data scaling software	CCP4
Phasing software	X-PLOR (3.851)
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	1.550
High resolution limit [Å]	1.450	1.450
Rmerge	0.087 *	0.189 *
Number of reflections	40715
<I/σ(I)>	18.62	5.36
Completeness [%]	83.7	58.7
Redundancy	3.1	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	4.5		Dao-Thi, M.H., (1997) Acta Crystallog. sect D., 54, 975. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	6.0-12.0 (mg/ml)
2	1	drop	ammonium sulfate	0.8-2.0 (M)
3	1	drop	agarose	0-2 (%)