6DZ2

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-(((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	2017-12-12
Detector	RAYONIX MX225HE
Wavelength(s)	0.97931
Spacegroup name	C 2 2 21
Unit cell lengths	79.390, 135.316, 159.268
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.630 - 1.990
R-factor	0.20294
Rwork	0.201
R-free	0.23575
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tc6
RMSD bond length	0.010
RMSD bond angle	1.516
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]	79.630	2.040
High resolution limit [Å]	1.990	1.990
Number of reflections	59017	4097
<I/σ(I)>	13.4	1.9
Completeness [%]	99.9
Redundancy	7.4
CC(1/2)	0.990	0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	295	100 mM sodium acetate trihydrate, pH 4.6, 2.0 M sodium chloride