4WKC

Crystal structure of Escherichia coli 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with butylthio-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	2014-08-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	C 2 2 21
Unit cell lengths	71.396, 91.386, 70.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.640
R-factor	0.1606
Rwork	0.159
R-free	0.18570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1y6q
RMSD bond length	0.008
RMSD bond angle	1.378
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.670
High resolution limit [Å]	1.640	4.450	1.640
Rmerge	0.083	0.053	0.537
Total number of observations	330430
Number of reflections	28677
<I/σ(I)>	11.2		4.19
Completeness [%]	99.9	99.4	98.3
Redundancy	11.5	11	9.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	295	Protein (10 mg/mL); Reservoir (0.2M ammonium acetate, 0.1M BIS-TRIS pH5.5 and 25% PEG 3350); Cryoprotection (20% (v/v) glycerol)