2JEI

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	110
Detector technology	CCD
Collection date	2006-07-25
Detector	ADSC CCD
Spacegroup name	P 21 21 2
Unit cell lengths	94.492, 103.717, 52.621
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.100 - 2.390
R-factor	0.236
Rwork	0.236
R-free	0.27100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j6u
RMSD bond length	0.007
RMSD bond angle	1.500
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.100	2.490
High resolution limit [Å]	2.390	2.390
Rmerge	0.080	0.580
Number of reflections	20842
<I/σ(I)>	42.9	2.2
Completeness [%]	99.0	95.5
Redundancy	14.7	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	298	10% POLYETHYLENE GLYCOL (W/V), 100 MM CALCIUM ACETATE, 25 MM TRIS HCL PH 7.4, 50 MM NACL, 5 MM CALCIUM CHLORIDE, 1 MM DGTP, 2.5% GLYCEROL (V/V), AT 25 DEGREES CELSIUS.