3LWM

Structure of the large fragment of thermus aquaticus DNA polymerase I in complex with a blunt-ended DNA and ddATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	CCD
Collection date	2009-09-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 31 2 1
Unit cell lengths	109.592, 109.592, 91.037
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.455 - 2.186
R-factor	0.1857
Rwork	0.183
R-free	0.22840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ktq
RMSD bond length	0.006
RMSD bond angle	0.851
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.6_289)
Refinement software	PHENIX ((phenix.refine: 1.6_289))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.330
High resolution limit [Å]	2.186	2.200
Rmerge	0.105	0.864
Number of reflections	32557
<I/σ(I)>	18.96	2.53
Completeness [%]	98.9	93.4
Redundancy	10.61	8.08

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	0.05M TRIS HCl, pH 8, 0.2M ammonium chloride, 0.01M calcium chloride and 35% PEG 4000, VAPOR DIFFUSION, SITTING DROP, temperature 291K