1OH8

THE CRYSTAL STRUCTURE OF E. COLI MUTS BINDING TO DNA WITH AN UNPAIRED THYMIDINE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2001-12-15
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	89.381, 91.719, 259.694
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 2.900
R-factor	0.221
Rwork	0.217
R-free	0.29200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e3m
RMSD bond length	0.010
RMSD bond angle	1.261 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000 *	3.000
High resolution limit [Å]	2.900	2.900
Rmerge	0.124	0.725
Total number of observations	332212 *
Number of reflections	48882 *
<I/σ(I)>	9.54	2.2
Completeness [%]	98.3	92.4
Redundancy	6.7	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5 *		12-14 % PEG 6000, 150-300 MM NACL 25 MM HEPES PH 7-8, 10 MM MGCL2, 100-150 MICROM ADP

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG6000	11-14 (%)
2	1	reservoir		350-750 (mM)
3	1	reservoir		10 (mM)
4	1	reservoir	HEPES	25 (mM)	pH7.5
5	1	drop	protein	14 (mg/ml)