2XCA

TERNARY COMPLEX OF SULFOLOBUS SOLFATARICUS DPO4 DNA POLYMERASE, 7,8- DIHYDRO-8-OXODEOXYGUANINE MODIFIED DNA AND dGTP - MAGNESIUM FORM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 5ID-B
Synchrotron site	APS
Beamline	5ID-B
Temperature [K]	110
Detector technology	CCD
Collection date	2007-02-05
Detector	MARRESEARCH
Spacegroup name	P 21 21 2
Unit cell lengths	94.443, 103.909, 52.707
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.130 - 2.500
R-factor	0.22
Rwork	0.220
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c22
RMSD bond length	0.008
RMSD bond angle	1.400
Data reduction software	XDS
Data scaling software	XDS
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.130	2.660
High resolution limit [Å]	2.500	2.500
Rmerge	0.060	0.490
Number of reflections	18457
<I/σ(I)>	21.3	4.2
Completeness [%]	99.6	99.9
Redundancy	5.8	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		RESERVOIR: 12-20% POLYETHYLENE GLYCOL 3350, 0.2 M AMMONIUM ACETATE, 0.1 M MAGNESIUM ACETATE, 20 MM TRIS (PH 7.5) DROP: 10MM TRIS-CL PH 7.5, 30 MM NACL, 0.5MM DGTP, 2.5MM MGCL2, 6-10% POLYETHYLENE GLYCOL 3350 0.1M AMMONIUM ACETATE, 0.05M MAGNESIUM ACETATE