2PZ8

NAD+ Synthetase from Bacillus anthracis with AMP-CPP and Mg2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2006-06-02
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	107.183, 96.507, 68.633
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.000 - 2.000
R-factor	0.202
Rwork	0.202
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Bacillus anthracis NAD+ synthetase apo structure
RMSD bond length	0.007
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge		0.402
Number of reflections	48827
<I/σ(I)>	14.9	3.15
Completeness [%]	99.9	99.6
Redundancy	7	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	10% PEG 8000, 0.505 M ammonium sulfate, 6% glycerol, 100 mM MgCl2, 0.05% n-octyl-BETA-D-glucopyranoside, 10 mM HEPES, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K