3TY9

Crystal Structure of C. Thermocellum PNKP Ligase Domain AMP-Adenylate

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 21 21 21
Unit cell lengths	95.500, 132.760, 162.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.185 - 3.120
R-factor	0.221
Rwork	0.219
R-free	0.26630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 3TY5
RMSD bond length	0.005
RMSD bond angle	0.851
Data reduction software	MOSFLM
Data scaling software	SCALA
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]	3.120
Number of reflections	37527
<I/σ(I)>	9.2
Completeness [%]	99.8
Redundancy	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.1	295	HEPES buffer 20% (v/v) Hexylene Glycol, pH 7.1, VAPOR DIFFUSION, SITTING DROP, temperature 295K