4WKO

Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with hydroxybutylthio-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	157.256, 157.256, 157.256
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.900
R-factor	0.1598
Rwork	0.158
R-free	0.19050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ffs
RMSD bond length	0.007
RMSD bond angle	1.256
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.113	0.035	0.876
Rmeas	0.114	0.035	0.886
Rpim	0.017	0.005	0.136
Total number of observations	1157099
Number of reflections	26379
<I/σ(I)>	7.3		5.86
Completeness [%]	100.0	99.9	100
Redundancy	43.9	44.4	41.9
CC(1/2)		1.000	0.966

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	Protein (10 mg/mL); Reservoir (0.2 M di-sodium phosphate and 2.2 M ammonium sulfate); Cryoprotection (20% (v/v) glycerol)