4ITD

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-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	25.051, 40.404, 65.667
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.410 - 1.940
R-factor	0.22763
Rwork	0.226
R-free	0.25351
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.023
RMSD bond angle	2.168
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.940	5.260	1.940
Rmerge	0.057	0.036
Number of reflections	4877
<I/σ(I)>	12
Completeness [%]	91.0	95	33.7
Redundancy	5.7	5.6	1.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	10%(v/v)MPD, 12mM spermine 4HCL, 80mM NaCL, 12mM KCL, 20mM MgCL2, 40mM Na cacodylate(pH7.0), 1mM Hoechst 33258, 1mM DNA, vapor diffusion, hanging drop, temperature 277K