3DP9

Crystal structure of Vibrio cholerae 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with butylthio-DADMe-Immucillin A

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	2006-09-11
Detector	ADSC QUANTUM 315
Wavelength(s)	1.10000
Spacegroup name	P 1 21 1
Unit cell lengths	67.738, 54.332, 69.786
Unit cell angles	90.00, 115.35, 90.00

Refinement procedure

Resolution	31.530 - 2.300
R-factor	0.20302
Rwork	0.200
R-free	0.26406
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.319
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC (5.4.0069)
Refinement software	REFMAC (5.4.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.066	0.047	0.188
Number of reflections	18733
<I/σ(I)>	15.1
Completeness [%]	90.8	99.8	79.7
Redundancy	3.8	4	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.2M Potassium iodide, 20% PEG 3350, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K