1MUD

CATALYTIC DOMAIN OF MUTY FROM ESCHERICHIA COLI, D138N MUTANT COMPLEXED TO ADENINE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	MACSCIENCE
Temperature [K]	90
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Spacegroup name	C 1 2 1
Unit cell lengths	82.000, 49.000, 69.500
Unit cell angles	90.00, 122.60, 90.00

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.192
Rwork	0.192
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	D138N MUTY
RMSD bond length	0.011
RMSD bond angle	2.580
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000
High resolution limit [Å]	1.800	1.800
Rmerge	0.089 *
Total number of observations	85474 *
Number of reflections	20241
Completeness [%]	93.0
Redundancy	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8.5 *	15 *	pH 8.0

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir		1.5 (M)
2	1	reservoir	adenine	50 (mM)
3	1	reservoir	Tris-HCl	100 (mM)