4DQQ

Ternary complex of Bacillus DNA Polymerase I Large Fragment E658A, DNA duplex, and rCTP (paired with dG of template) in presence of Mg2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 12.3.1
Synchrotron site	ALS
Beamline	12.3.1
Detector technology	CCD
Collection date	2011-01-11
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1158
Spacegroup name	P 21 21 21
Unit cell lengths	93.540, 107.970, 149.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.354 - 1.595
R-factor	0.161
Rwork	0.160
R-free	0.17940
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2hvi
RMSD bond length	0.011
RMSD bond angle	1.356
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	PHENIX (dev_1026)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.690
High resolution limit [Å]	1.590	4.780	1.590
Rmerge	0.057	0.026	0.478
Number of reflections	200705
<I/σ(I)>	26.33	69.65	4.09
Completeness [%]	98.7	99.7	92.3
Redundancy	9.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	290	58% Saturated Ammonium Sulfate, 2.5% MPD, 10mM MgSO4, 100mM MES (pH 5.8), VAPOR DIFFUSION, HANGING DROP, temperature 290K