3O4V

Crystal structure of E. coli MTA/SAH nucleosidase in complex with (4-Chlorophenyl)thio-DADMe-ImmA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-07-20
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.542
Spacegroup name	P 21 21 21
Unit cell lengths	51.600, 69.090, 128.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.390 - 1.750
R-factor	0.1565
Rwork	0.152
R-free	0.19450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.030
RMSD bond angle	2.063
Data reduction software	d*TREK
Data scaling software	d*TREK (9.4L)
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.930	32.930	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.049	0.022	0.284
Total number of observations		63336	57354
Number of reflections	46533
<I/σ(I)>	29.5	70.5	7.8
Completeness [%]	98.8	100	95.1
Redundancy	12.31	12.47	10.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.6	298	60 mM Sodium acetate, pH 4.6, 35% (v/v) isopropanol, vapor diffusion, temperature 298K