4FS2

Base pairing mechanism of N2,3-ethenoguanine with dCTP by human polymerase iota

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	110
Detector technology	CCD
Collection date	2012-06-08
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 65 2 2
Unit cell lengths	97.298, 97.298, 202.906
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	84.260 - 2.050
R-factor	0.217
Rwork	0.214
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	2.045
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP (11.0.02)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.260	2.090
High resolution limit [Å]	2.050	2.050
Number of reflections	36371
Completeness [%]	99.8	98.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.9	277	210 microM polymerase iota, 253 microM DNA complex, 10 mM MgCl2, 20 mM dTTP; mix 1:1 ratio with precipitant, 0.1 M MES (pH 6.5), 0.3 M (NH4)2SO4, 17% PEG 5000, VAPOR DIFFUSION, HANGING DROP, temperature 277K