4DQR

Ternary complex of Bacillus DNA Polymerase I Large Fragment E658A, DNA duplex, and rCTP (paired with dG of template) in presence of Mn2+

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	2011-05-23
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1159
Spacegroup name	P 21 21 21
Unit cell lengths	93.897, 108.846, 149.771
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.789 - 1.950
R-factor	0.1672
Rwork	0.166
R-free	0.19780
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4dqq
RMSD bond length	0.014
RMSD bond angle	1.344
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	PHENIX (dev_1026)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.092	0.059	0.687
Number of reflections	106445
<I/σ(I)>	20.7
Completeness [%]	94.5	98.2	100
Redundancy	6.2	6.9	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	290	47%-60% Saturated Ammonium Sulfate, 2.5% MPD, 10mM MnSO4, 100mM MES, pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 290K