3RR5

DNA ligase from the archaeon Thermococcus sp. 1519

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8
Spacegroup name	P 21 21 21
Unit cell lengths	76.950, 85.600, 105.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.257 - 3.018
R-factor	0.2365
Rwork	0.233
R-free	0.30960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gde
RMSD bond length	0.009
RMSD bond angle	1.319
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	BALBES
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.257	3.200
High resolution limit [Å]	3.000	3.020
Number of reflections	14237
<I/σ(I)>	25.09	3.43
Completeness [%]	97.8	98.7
Redundancy	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION	7.5	291	0.1 Na Cacodilate, 0.2 M MgCl2, 20% Glicerol, 16% PEG 8000, 100 mM NaCl, 50mM Tris-HCl, Protein 22mg/mL (protein buffer: 50mM Tris-Hcl, 100 mM NaCl, 0.5 DTT), Gel-tube counter-diffusion method, pH 7.5, LIQUID DIFFUSION, temperature 291K