4IJ0

Structures of DNA duplexes containing O6-carboxymethylguanine, a lesion associated with gastrointestinal cancer, reveal a mechanism for inducing transition mutation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	24.600, 41.230, 63.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.920 - 1.540
R-factor	0.19663
Rwork	0.194
R-free	0.23679
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.030
RMSD bond angle	3.705
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.600	24.600	1.620
High resolution limit [Å]	1.540	4.870	1.540
Rmerge		0.072	0.286
Number of reflections	9559
<I/σ(I)>	14.2	9.4	2.6
Completeness [%]	95.8	47.7	100
Redundancy	6.5	3.8	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	10%(v/v)MPD, 12mM spermine 4HCL, 40mM LiCL, 80mM SrCL2, 40mM Na cacodylate(pH7.0), 1mM Hoechst 33258, 1mM DNA, vapor diffusion, hanging drop, temperature 277K