1Q3F

Uracil DNA glycosylase bound to a cationic 1-aza-2'-deoxyribose-containing DNA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	2003-01-22
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	48.640, 65.890, 99.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.520 - 1.900
R-factor	0.1903
Rwork	0.190
R-free	0.23500 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1akx
RMSD bond length	0.007
RMSD bond angle	1.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.500 *	2.000
High resolution limit [Å]	1.900	1.900
Rmerge		0.250 *
Number of reflections	24682
<I/σ(I)>	16.2	2.2
Completeness [%]	94.9	69.1
Redundancy	4.7	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	18% PEG 4000, 10% dioxane, 100mM Hepes , pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	PEG 4000
2	1	1	dioxane
3	1	1	Hepes
4	1	1	H2O
5	1	2	PEG 4000
6	1	2	dioxane
7	1	2	Hepes
8	1	2	H2O

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	dithiothreitol	1.5 (mM)
2	1	reservoir	PEG4000	18 (%)
3	1	reservoir	dioxane	10 (%)
4	1	reservoir	HEPES	100 (mM)	pH6.5
5	1	drop	hUDG	8.8 (mg/ml)
6	1	drop	DNA	1 (mM)
7	1	drop	uracil	0.5 (mM)