5TC8

Crystal structure of human 5'-deoxy-5'-methylthioadenosine phosphorylase in complex with methylthio-DADMe-Immucillin-A

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)	1.54178
Spacegroup name	P 3 2 1
Unit cell lengths	123.065, 123.065, 44.755
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.000 - 1.800
R-factor	0.1612
Rwork	0.160
R-free	0.18040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1k27
RMSD bond length	0.009
RMSD bond angle	1.504
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0123)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.085	0.029	0.563
Total number of observations	231978
Number of reflections	36094
<I/σ(I)>	11.6		2.61
Completeness [%]	99.5	97.9	94
Redundancy	6.4	6.6	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	295	Protein (15 mg/mL); Reservoir (0.2 M magnesium chloride, 0.1 M sodium citrate:citric acid (pH 5.5) and 40% (v/v) PEG 400)