2VUB

CCDB, A TOPOISOMERASE POISON FROM E. COLI

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	300
Detector technology	IMAGE PLATE
Collection date	1997-01
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	77.710, 92.980, 142.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 2.450
R-factor	0.205
Rwork	0.205
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	TETRAGONAL CRYSTAL FORM OF CCDB
RMSD bond length	0.008
RMSD bond angle	26.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR (3.851)
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	2.560
High resolution limit [Å]	2.450	2.450
Rmerge	0.093 *	0.422 *
Total number of observations	179543 *
Number of reflections	36967
<I/σ(I)>	14.39	3.76
Completeness [%]	96.3	92.2
Redundancy	4.86	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	9		pH 9.0

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate
2	1	reservoir	sodium chloride
3	1	reservoir	sodium acetate