2JEJ

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	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	110
Detector technology	CCD
Collection date	2006-07-12
Detector	MARRESEARCH
Spacegroup name	P 21 21 2
Unit cell lengths	95.220, 103.855, 52.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.030 - 1.860
R-factor	0.238
Rwork	0.238
R-free	0.26500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j6u
RMSD bond length	0.006
RMSD bond angle	1.300
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]	47.000	1.930
High resolution limit [Å]	1.860	1.860
Rmerge	0.070	0.540
Number of reflections	44116
<I/σ(I)>	38.3	1.7
Completeness [%]	98.5	87.9
Redundancy	7.5	3.8

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.