2JEF

The Molecular Basis of Selectivity of Nucleotide Triphosphate Incorporation Opposite O6-Benzylguanine by Sulfolobus solfataricus DNA Polymerase IV: Steady-state and Pre-steady-state and X-Ray Crystallography of Correct and Incorrect Pairing

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	2006-12-01
Detector	MARRESEARCH
Spacegroup name	P 21 21 2
Unit cell lengths	93.990, 102.660, 52.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.990 - 2.170
R-factor	0.23
Rwork	0.230
R-free	0.26700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j6u
RMSD bond length	0.008
RMSD bond angle	1.600
Data reduction software	XDS
Data scaling software	XDS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.990	2.240
High resolution limit [Å]	2.170	2.170
Rmerge	0.060	0.480
Number of reflections	27743
<I/σ(I)>	19.4	4.5
Completeness [%]	99.7	94.7
Redundancy	7.2	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	298	10% POLYETHYLENE GLYCOL 3350 (W/V), 100MM CALCIUM ACETATE, 25 MM TRIS-HCL PH 7.4, 2.5% GLYCEROL, 5 MM CALCIUM CHLORIDE, 1 MM DGTP, AT 25 DEGREES CELSIUS.