3VUB

CCDB, A TOPOISOMERASE POISON FROM E. COLI

Experimental procedure

Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR590
Temperature [K]	300
Detector technology	DIFFRACTOMETER
Collection date	1996-09
Detector	ENRAF-NONIUS FAST
Spacegroup name	C 1 2 1
Unit cell lengths	75.870, 36.890, 36.230
Unit cell angles	90.00, 115.16, 90.00

Refinement procedure

Resolution	35.000 - 1.400
R-factor	0.188
Rwork	0.188
R-free	0.21700
Structure solution method	MIR
Starting model (for MR)	PRELIMINARY MIR MODEL IN DIFFERENT CRYSTAL FORM
RMSD bond length	0.006
RMSD bond angle	24.950 *
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]	35.000	1.500
High resolution limit [Å]	1.400	1.400
Rmerge	0.079 *	0.388 *
Total number of observations	57148 *
Number of reflections	16670
<I/σ(I)>	22.18	5.18
Completeness [%]	93.5	83.1
Redundancy	3.4	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	4.5		pH 4.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	2.6-5.0 (mg/ml)
2	1	reservoir	PEG6000	6-12 (%)
3	1	reservoir	mPEG5000	10-20 (%)