6DYV

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-((pent-4-yn-1-ylthio)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	73.479, 73.479, 176.205
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.820 - 1.620
R-factor	0.16803
Rwork	0.167
R-free	0.19320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wkp
RMSD bond length	0.010
RMSD bond angle	1.553
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]	88.100	1.650
High resolution limit [Å]	1.620	1.620
Number of reflections	61452
<I/σ(I)>	14.8
Completeness [%]	98.7
Redundancy	13.9
CC(1/2)	0.998	0.696

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