4YO8

Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with (((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)(hexyl)amino)methanol

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	2014-08-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	P 1 21 1
Unit cell lengths	65.091, 69.446, 65.566
Unit cell angles	90.00, 113.08, 90.00

Refinement procedure

Resolution	25.000 - 2.100
R-factor	0.1891
Rwork	0.187
R-free	0.22410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ffs
RMSD bond length	0.010
RMSD bond angle	1.413
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.073	0.023	0.588
Total number of observations	115268
Number of reflections	31369
<I/σ(I)>	10.9		2.32
Completeness [%]	99.8	98.1	99.3
Redundancy	3.7	3.7	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	Protein (10 mg/mL); Reservoir (0.2 M sodium malonate pH 7.0 and 20 % (w/v) PEG 3350); Cryoprotection (20% (v/v) glycerol)