4O5W

O6-carboxymethylguanine in DNA forms a sequence context dependent wobble base pair structure with thymine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-26
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	25.863, 40.293, 65.266
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.290 - 1.600
R-factor	0.22611
Rwork	0.225
R-free	0.25530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.030
RMSD bond angle	3.115
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.044	0.027	0.249
Number of reflections	9491
<I/σ(I)>	20.3
Completeness [%]	99.5	96.2	99.8
Redundancy	9.7	6.5	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	5%(v/v)MPD, 6mM spermine 4HCL, 20mM LiCL, 10mM MgCL2, 40mM SrCL2, 20mM Na cacodylate(pH7.0), 0.5mM Hoechst 33258, 0.1%(w/w)CHAPS, 0.5mM DNA, vapor diffusion, hanging drop, temperature 277K