4X24

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-09
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	52.898, 72.708, 61.621
Unit cell angles	90.00, 110.00, 90.00

Refinement procedure

Resolution	30.000 - 1.500
R-factor	0.1696
Rwork	0.169
R-free	0.18660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dp9
RMSD bond length	0.008
RMSD bond angle	1.455
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP (11.2.08)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.530
High resolution limit [Å]	1.500	4.070	1.500
Rmerge	0.082	0.039	0.685
Total number of observations	253993
Number of reflections	69602
<I/σ(I)>	8.9		1.78
Completeness [%]	99.1	96.5	96.8
Redundancy	3.6	3.6	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.3	295	Protein (10 mg/mL); Reservoir (0.2M ammonium chloride pH 6.3 and 20% PEG 3350); Cryoprotection (20% (v/v) glycerol)