6DYZ

Crystal structure of human 5'-deoxy-5'-methylthioadenosine phosphorylase in complex with (3R,4S)-1-((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)-4-((prop-2-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	2017-11-14
Detector	RAYONIX MX225HE
Wavelength(s)	0.97931
Spacegroup name	P 3 2 1
Unit cell lengths	122.821, 122.821, 44.624
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	106.370 - 1.620
R-factor	0.17039
Rwork	0.169
R-free	0.18999
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tc6
RMSD bond length	0.011
RMSD bond angle	1.573
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]	106.370	1.650
High resolution limit [Å]	1.620	1.620
Number of reflections	48526
<I/σ(I)>	2
Completeness [%]	98.6
Redundancy	12.5
CC(1/2)	0.999	0.758

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	100 mM HEPES, pH 7.0, 10% w/v PEG6000