4DLE

Ternary Structure of the large Fragment of Taq DNA Polymerase: 4-Fluoroproline Variant

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	2011-03-21
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 31 2 1
Unit cell lengths	109.619, 109.619, 91.011
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.086 - 2.440
R-factor	0.2353
Rwork	0.233
R-free	0.28230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ktq
RMSD bond length	0.008
RMSD bond angle	0.587
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.7.3_928)
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.440	2.440
Rmerge		0.127
Number of reflections	23766
<I/σ(I)>		1.17
Completeness [%]	99.7	98.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.1 M HEPES, 20 mM MnCl2, 0.1 M NH4(OAc), 15% PEG 4000, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K