3CCG

Crystal structure of predicted HD superfamily hydrolase involved in NAD metabolism (NP_347894.1) from Clostridium acetobutylicum at 1.50 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-02-01
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837, 0.97922, 0.97874
Spacegroup name	C 1 2 1
Unit cell lengths	90.540, 36.320, 72.600
Unit cell angles	90.00, 125.46, 90.00

Refinement procedure

Resolution	25.872 - 1.500
R-factor	0.182
Rwork	0.180
R-free	0.21700
Structure solution method	MAD
RMSD bond length	0.017
RMSD bond angle	1.563
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.4.0067)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.872	25.872	1.550
High resolution limit [Å]	1.500	3.230	1.500
Rmerge	0.038	0.022	0.362
Number of reflections	30979	5914	5469
<I/σ(I)>	11.53	30.1	2.1
Completeness [%]	98.3	97.1	96.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.9	277	NANODROP, 0.2M Mg formate, 20.0% PEG 3350, 0.001M Spermine tetra-HCl, No Buffer pH 5.9, VAPOR DIFFUSION, SITTING DROP, temperature 277K