4WKN

Crystal structure of Helicobacter pylori 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	2014-06-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	I 4 3 2
Unit cell lengths	156.958, 156.958, 156.958
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.000
R-factor	0.1625
Rwork	0.162
R-free	0.17860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ffs
RMSD bond length	0.008
RMSD bond angle	1.256
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	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.116	0.034	0.811
Rmeas	0.117	0.035	0.822
Rpim	0.018	0.005	0.133
Total number of observations	903055
Number of reflections	22676
<I/σ(I)>	7.2		5.79
Completeness [%]	100.0	99.8	100
Redundancy	39.8	39.7	38
CC(1/2)		1.000	0.966

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	295	Protein (10 mg/mL); Reservoir (0.1 M Bicine pH 9.0 and 2.4 M ammonium sulfate); Cryoprotection (20% (v/v) glycerol)