3TY5

Crystal Structure of C. thermocellum PNKP Ligase domain in complex with ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	130
Detector technology	PIXEL
Collection date	2011-02-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.1
Spacegroup name	P 1 21 1
Unit cell lengths	63.989, 94.381, 75.314
Unit cell angles	90.00, 93.51, 90.00

Refinement procedure

Resolution	44.330 - 2.400
R-factor	0.18
Rwork	0.178
R-free	0.22470
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	1.102
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.400
Completeness [%]	99.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	0.2-0.25 M di-ammoinium tartrate and 20% (w/v) Polyethylene Glycol 3350, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K