5EJH

Crystal structure of NAD kinase V98S mutant from Listeria monocytogenes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-09-16
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933
Spacegroup name	I 2 2 2
Unit cell lengths	62.759, 75.880, 118.207
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.550 - 2.000
R-factor	0.1808
Rwork	0.179
R-free	0.23320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2i2a
RMSD bond length	0.008
RMSD bond angle	0.939
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	MOLREP
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.856	37.428	2.110
High resolution limit [Å]	1.844	6.320	2.000
Rmerge		0.038	0.490
Rmeas	0.091
Rpim	0.052	0.029	0.347
Total number of observations	48946
Number of reflections	18435		4393
<I/σ(I)>	10.8	6.1	1.5
Completeness [%]	95.4	91.9	95.8
Redundancy	2.7	2.5	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.1	294	50 mM Sodium Bromide, 150 mM tri-sodium citrate dihydrate, pH 5.1-5.4, 14-16% w/v polyethylene glycol 400