4YML

Crystal structure of Escherichia coli 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with (3S,4R)-methylthio-DADMe-Immucillin-A

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	C 2 2 21
Unit cell lengths	71.950, 91.950, 69.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.750
R-factor	0.1728
Rwork	0.172
R-free	0.19810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1y6q
RMSD bond length	0.008
RMSD bond angle	1.345
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP (11.2.08)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000		1.790
High resolution limit [Å]	1.750	7.810	1.750
Rmerge	0.062	0.029	0.669
Rmeas	0.073	0.035	0.781
Total number of observations	142408
Number of reflections	19032	450	3222
<I/σ(I)>	14.08	32.68	2.44
Completeness [%]	84.1	86.5	97.8
Redundancy	3.74

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	Protein (10 mg/mL); Reservoir (0.1 M BIS-TRIS pH 7.0 and 2.4 M sodium malonate)