1M0E

ZEBULARINE: A NOVEL DNA METHYLATION INHIBITOR THAT FORMS A COVALENT COMPLEX WITH DNA METHYLTRANSFERASE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X8C
Synchrotron site	NSLS
Beamline	X8C
Temperature [K]	100
Detector technology	CCD
Collection date	1999-09-16
Detector	ADSC QUANTUM 4
Wavelength(s)	0.979
Spacegroup name	H 3 2
Unit cell lengths	96.190, 96.190, 315.750
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.700 - 2.500
Rwork	0.177
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	9mht
RMSD bond length	0.011
RMSD bond angle	26.200 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.700	2.610
High resolution limit [Å]	2.500	2.500
Number of reflections	19591
Completeness [%]	98.1	96.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6.5	16 *	PEG 8000, Ca acetate, sodium cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	PEG8000	20 (%(w/v))
2	1	drop	calcium acetate	100 (mM)
3	1	drop	sodium cacodylate	50 (mM)	pH6.5
4	1	reservoir	sodium cacodylate	50 (mM)	pH6.5