5TC5

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

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	I 2 2 2
Unit cell lengths	89.522, 121.927, 192.522
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.960
R-factor	0.191
Rwork	0.190
R-free	0.21660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1k27
RMSD bond length	0.018
RMSD bond angle	1.858
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP (11.2.08)
Refinement software	REFMAC (5.8.0123)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.080
High resolution limit [Å]	1.960	5.840	1.960
Rmerge	0.074	0.035	0.782
Rmeas	0.080
Total number of observations	566038
Number of reflections	75649
<I/σ(I)>	16.86	42.77	2.77
Completeness [%]	99.7	96.9	99
Redundancy	7.48		7.48

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	295	Protein (15 mg/mL); Reservoir (3 M sodium chloride and 0.1 M sodium acetate (pH 4.5))