3N05

CRYSTAL STRUCTURE OF NH3-DEPENDENT NAD+ SYNTHETASE FROM STREPTOMYCES AVERMITILIS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-19
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 21
Unit cell lengths	100.628, 108.771, 126.643
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.350
R-factor	0.23334
Rwork	0.232
R-free	0.26842
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.168
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELX
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.089
Number of reflections	58927
<I/σ(I)>	6	0.8
Completeness [%]	97.2	80.8
Redundancy	4	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	294	100MM MES, PH 6.0, 20% PEG8K, 200MM CALCIUM ACETATE MONOHYDRATE, 10% GLYCEROL, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K