4EQ5

DNA ligase from the archaeon Thermococcus sibiricus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	KURCHATOV SNC BEAMLINE K4.4
Synchrotron site	KURCHATOV SNC
Beamline	K4.4
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-01
Detector	RAYONIX SX-165mm
Wavelength(s)	0.985
Spacegroup name	P 21 21 21
Unit cell lengths	58.590, 87.540, 126.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.295 - 2.850
R-factor	0.2772
Rwork	0.273
R-free	0.35750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cfm
RMSD bond length	0.010
RMSD bond angle	1.500
Data scaling software	XDS
Phasing software	BALBES
Refinement software	PHENIX ((phenix.refine: 1.7.2_869))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.850
High resolution limit [Å]	2.700	7.820	2.690
Rmerge	0.110
Number of reflections	18232
<I/σ(I)>	12.9	52.67	0.97
Completeness [%]	97.6	91.6	91.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.085 M HEPES, 8.5% 2-propanol (v/v), 17% (w/v) PEG 4000, 15% (v/v) glycerol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K