4WKB

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	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	P 1 21 1
Unit cell lengths	53.192, 72.002, 61.648
Unit cell angles	90.00, 110.32, 90.00

Refinement procedure

Resolution	30.000 - 1.370
R-factor	0.1654
Rwork	0.165
R-free	0.18300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dp9
RMSD bond length	0.007
RMSD bond angle	1.367
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.390
High resolution limit [Å]	1.370	3.720	1.370
Rmerge	0.048	0.034	0.220
Total number of observations	330001
Number of reflections	85031
<I/σ(I)>	16.2		6.77
Completeness [%]	93.0	69.2	99.1
Redundancy	3.9	3.8	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	Protein (10 mg/mL); Reservoir (0.1M di-ammonium hydrogen citrate and 15% PEG 3350); Cryoprotection (20% (v/v) glycerol)