1EE1

CRYSTAL STRUCTURE OF NH3-DEPENDENT NAD+ SYNTHETASE FROM BACILLUS SUBTILIS COMPLEXED WITH ONE MOLECULE ATP, TWO MOLECULES DEAMIDO-NAD+ AND ONE MG2+ ION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1997-03-20
Detector	RIGAKU RAXIS II
Spacegroup name	P 1 21 1
Unit cell lengths	52.980, 86.690, 60.480
Unit cell angles	90.00, 111.18, 90.00

Refinement procedure

Resolution	6.000 - 2.060
R-factor	0.158 *
Rwork	0.154
R-free	0.21900
RMSD bond length	0.013 *
RMSD bond angle	2.200 *
Data scaling software	SCALEPACK
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.130
High resolution limit [Å]	2.060	2.060
Rmerge	0.050	0.156
Total number of observations	136657 *
Number of reflections	30068 *
<I/σ(I)>	13.3
Completeness [%]	95.4 *	83 *
Redundancy	2.9	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.2	298	PEG400, sodium acetate, magnesium chloride, adenosine triphosphate, deamido-NAD+, pH 5.2, VAPOR DIFFUSION, temperature 298.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	sodium acetate	20 (mM)
2	1	drop		50 (mM)
3	1	drop	beta-mercaptoethanol	2.5 (mM)
4	1	drop	protein	15 (mg/ml)
5	1	reservoir	PEG400	21-23 (%(v/v))
6	1	reservoir	sodium acetate	0.1 (M)
7	1	reservoir		50 (mM)
8	1	reservoir	NaAD	5 (mM)
9	1	reservoir	ATP	0.5 (mM)