6DYW

Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with (3R,4S)-1-((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)-4-(((3-(1-benzyl-1H-1,2,3-triazol-4-yl)propyl)thio)methyl)pyrrolidin-3-ol

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	2017-10-24
Detector	RAYONIX MX225HE
Wavelength(s)	0.97931
Spacegroup name	P 41 21 2
Unit cell lengths	73.346, 73.346, 176.378
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.720 - 1.450
R-factor	0.17822
Rwork	0.177
R-free	0.19949
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wkp
RMSD bond length	0.009
RMSD bond angle	1.438
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	88.190	1.470
High resolution limit [Å]	1.450	1.450
Number of reflections	86142	4167
<I/σ(I)>	2
Completeness [%]	100.0
Redundancy	14.4
CC(1/2)	0.997	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	100 mM HEPES, pH 7.5, 20% w/v PEG8000