4DY6

Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with 2'-phosphate bis(adenosine)-5'-diphosphate

Replaces:  2I2E

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2006-04-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.933
Spacegroup name	I 2 2 2
Unit cell lengths	63.100, 75.730, 118.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.550 - 2.200
R-factor	0.2085
Rwork	0.206
R-free	0.25040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2i2c
RMSD bond length	0.010
RMSD bond angle	1.293
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.888	35.093	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge	0.048	0.026	0.460
Total number of observations		1515	4215
Number of reflections	14651
<I/σ(I)>	18.6	7.6	1.6
Completeness [%]	99.1	97.5	94.5
Redundancy	3.2	3	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	291	0.3 M potassium chloride, 50 mM tri-sodium citrate dihydrate, 15-20% w/v PEG400, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 291K