2UGI

PROTEIN MIMICRY OF DNA FROM CRYSTAL STRUCTURES OF THE URACIL GLYCOSYLASE INHIBITOR PROTEIN AND ITS COMPLEX WITH ESCHERICHIA COLI URACIL-DNA GLYCOSYLASE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	150
Detector technology	CCD
Detector	PRINCETON 2K
Spacegroup name	P 21 21 21
Unit cell lengths	42.092, 59.387, 73.583
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.200
R-factor	0.227 *
Rwork	0.227
R-free	0.28000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	UGI FROM THE HUMAN UDG:UGI CRYSTAL STRUCTURE
RMSD bond length	0.008
RMSD bond angle	25.300 *
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]	30.000	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.067 *	0.234 *
Total number of observations	34065 *
Number of reflections	9493 *	883 *
<I/σ(I)>	19.7	6.2
Completeness [%]	95.3 *	91.9 *
Redundancy	3.6	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	8.2	4 *	(NH4)2SO4, IMIDAZOLE, MALATE, (NH4)2SO4, pH 8.2, temperature 293.0K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	(NH4)2SO4
2	1	1	IMIDAZOLE
3	1	1	MALATE
4	1	2	(NH4)2SO4

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate	84 (%sat)
2	1	reservoir	imidazole/malate	200 (mM)