3HMQ

1.9 Angstrom resolution crystal structure of a NAD synthetase (nadE) from Salmonella typhimurium LT2 in complex with NAD(+)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 31 2 1
Unit cell lengths	91.820, 91.820, 75.050
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.060 - 1.900
R-factor	0.14611
Rwork	0.144
R-free	0.18660
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.374
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	Structure (Solution Crank (SHELXC)
Refinement software	REFMAC (5.5.0051)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.060	1.930
High resolution limit [Å]	1.900	1.900
Rmerge		0.504
Number of reflections	29311
<I/σ(I)>	13.7	2.8
Completeness [%]	99.7	99.9
Redundancy	10.1	9.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	295	protein in 300mM NaCl, 10mM Hepes Na pH 7.5, 0.5mM TCEP was mixed at 1:1 v/v ratio with NH4Sulphat 2M, Bis-Tris 0.1m pH 5.5, 10mm NAD-magic solution, VAPOR DIFFUSION, SITTING DROP, temperature 295K