1TA8

Structural rearrangement accompanying NAD+ synthesis within a bacterial DNA ligase crystal

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2003-03-09
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	90.167, 86.105, 57.108
Unit cell angles	90.00, 100.99, 90.00

Refinement procedure

Resolution	24.330 - 1.800
R-factor	0.203
Rwork	0.200
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ligase adenylation domain from Bacillus stearothermophilus (PDB ID: 1B04)
RMSD bond length	0.005
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNX (2001.1)
Refinement software	CNX (2000.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.860
High resolution limit [Å]	1.800	1.800
Number of reflections	39373
<I/σ(I)>	16.5	2.7
Completeness [%]	100.0	99.5
Redundancy	3.7	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	286	Ammonium sulfate, cacodylate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 13K