2HIV

ATP-dependent DNA ligase from S. solfataricus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 12.3.1
Synchrotron site	ALS
Beamline	12.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2005-12-15
Detector	ADSC QUANTUM 315
Wavelength(s)	1.12
Spacegroup name	C 2 2 21
Unit cell lengths	119.206, 169.770, 77.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.640 - 2.050
R-factor	0.209
Rwork	0.209
R-free	0.25400
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	1.493
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.180
High resolution limit [Å]	2.050	4.520	2.050
Rmerge	0.059	0.038	0.437
Number of reflections	48112
<I/σ(I)>	17.1
Completeness [%]	99.5	100	95.7
Redundancy	10.1	11.9	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	298	6-8% PEG 3350, 100mM sodium acetate pH 4.5, 20-80mM sodium/potassium tartrate, VAPOR DIFFUSION, SITTING DROP, temperature 298K
1	VAPOR DIFFUSION, SITTING DROP	4.5	298	6-8% PEG 3350, 100mM sodium acetate pH 4.5, 20-80mM sodium/potassium tartrate, VAPOR DIFFUSION, SITTING DROP, temperature 298K