5TC7

Crystal structure of human 5'-deoxy-5'-methylthioadenosine phosphorylase in complex with 5'-methylthiotubercidin at 1.75 angstrom

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	2015-02-13
Detector	RAYONIX MX225HE
Wavelength(s)	0.97931
Spacegroup name	P 3 2 1
Unit cell lengths	123.359, 123.359, 44.499
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.000 - 1.750
R-factor	0.1702
Rwork	0.170
R-free	0.18430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1k27
RMSD bond length	0.009
RMSD bond angle	1.461
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0123)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.850
High resolution limit [Å]	1.740	5.200	1.740
Rmerge	0.083	0.034	0.729
Rmeas	0.087	0.035	0.765
Total number of observations	437972
Number of reflections	39581	1527	6302
<I/σ(I)>	18.64	45.96	3.09
Completeness [%]	99.4	95.4	98.5
Redundancy	11.07		11.13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	295	Protein (15 mg/mL); Reservoir (0.2 M lithium sulfate, 0.1 M TRIS pH 8.5 and 20% (w/v) PEG 4000)